2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[6-[2-[3-[(4-methylidene-2-oxopiperidin-1-yl)methyl]-2-oxo-1-pyridinyl]ethoxy]hexyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;(3R,4S)-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide

C154H176F5N25O15 — CID 167639594

IUPAC2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[6-[2-[3-[(4-methylidene-2-oxopiperidin-1-yl)methyl]-2-oxo-1-pyridinyl]ethoxy]hexyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;(3R,4S)-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide
SMILESC=C1CCN(Cc2cccn(CCN3CCC(OC4CCN(Cc5ccc(-c6cc7c(-c8cc(F)cc(NC(=O)N9C[C@H](CC(C)C)[C@@H](O)C9)c8C)ncnc7[nH]6)cc5)CC4)CC3)c2=O)C(=O)N1.C=C1CCN(Cc2cccn(CCN3CCC(OC4CCN(Cc5ccc(-c6cc7c(-c8cc(F)cc(NC(=O)c9ccc(C(C)(C)O)cc9F)c8C)ncnc7[nH]6)cc5)CC4)CC3)c2=O)C(=O)N1.C=C1CCN(Cc2cccn(CCOCCCCCCc3ccc(-c4cc5c(-c6cc(F)cc(NC(=O)c7ccc(C(C)(C)O)cc7F)c6C)ncnc5[nH]4)cc3)c2=O)C(=O)C1
InChIInChI=1S/C53H59F2N9O5.C52H65FN10O5.C49H52F2N6O5/c1-33-13-23-64(52(67)58-33)31-37-6-5-18-63(51(37)66)25-24-61-19-14-40(15-20-61)69-41-16-21-62(22-17-41)30-35-7-9-36(10-8-35)47-29-44-48(56-32-57-49(44)59-47)43-27-39(54)28-46(34(43)2)60-50(65)42-12-11-38(26-45(42)55)53(3,4)68;1-33(2)24-39-30-63(31-47(39)64)52(67)58-45-26-40(53)25-43(35(45)4)48-44-27-46(57-49(44)55-32-54-48)37-9-7-36(8-10-37)28-60-19-14-42(15-20-60)68-41-12-17-59(18-13-41)22-23-61-16-5-6-38(50(61)65)29-62-21-11-34(3)56-51(62)66;1-31-18-20-57(44(58)24-31)29-35-11-9-19-56(48(35)60)21-23-62-22-8-6-5-7-10-33-12-14-34(15-13-33)43-28-40-45(52-30-53-46(40)54-43)39-26-37(50)27-42(32(39)2)55-47(59)38-17-16-36(25-41(38)51)49(3,4)61/h5-12,18,26-29,32,40-41,68H,1,13-17,19-25,30-31H2,2-4H3,(H,58,67)(H,60,65)(H,56,57,59);5-10,16,25-27,32-33,39,41-42,47,64H,3,11-15,17-24,28-31H2,1-2,4H3,(H,56,66)(H,58,67)(H,54,55,57);9,11-17,19,25-28,30,61H,1,5-8,10,18,20-24,29H2,2-4H3,(H,55,59)(H,52,53,54)/t;39-,47-;/m.0./s1
InChIKeyOZBKSQDGMIWMNS-IPSOOOFBSA-N
MW2712.25 g/mol
LogP24.46
Rot. Bonds45

About 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[6-[2-[3-[(4-methylidene-2-oxopiperidin-1-yl)methyl]-2-oxo-1-pyridinyl]ethoxy]hexyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;(3R,4S)-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide

2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[6-[2-[3-[(4-methylidene-2-oxopiperidin-1-yl)methyl]-2-oxo-1-pyridinyl]ethoxy]hexyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;(3R,4S)-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide (PubChem CID 167639594) has the molecular formula C154H176F5N25O15 and a molecular weight of 2712.25 g/mol. Its IUPAC name is 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[6-[2-[3-[(4-methylidene-2-oxopiperidin-1-yl)methyl]-2-oxo-1-pyridinyl]ethoxy]hexyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;(3R,4S)-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[6-[2-[3-[(4-methylidene-2-oxopiperidin-1-yl)methyl]-2-oxo-1-pyridinyl]ethoxy]hexyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;(3R,4S)-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide
PubChem CID167639594
Molecular FormulaC154H176F5N25O15
Molecular Weight2712.25 g/mol
Exact Mass2710.37
IUPAC Name2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[6-[2-[3-[(4-methylidene-2-oxopiperidin-1-yl)methyl]-2-oxo-1-pyridinyl]ethoxy]hexyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;(3R,4S)-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide
SMILESC=C1CCN(Cc2cccn(CCN3CCC(OC4CCN(Cc5ccc(-c6cc7c(-c8cc(F)cc(NC(=O)N9C[C@H](CC(C)C)[C@@H](O)C9)c8C)ncnc7[nH]6)cc5)CC4)CC3)c2=O)C(=O)N1.C=C1CCN(Cc2cccn(CCN3CCC(OC4CCN(Cc5ccc(-c6cc7c(-c8cc(F)cc(NC(=O)c9ccc(C(C)(C)O)cc9F)c8C)ncnc7[nH]6)cc5)CC4)CC3)c2=O)C(=O)N1.C=C1CCN(Cc2cccn(CCOCCCCCCc3ccc(-c4cc5c(-c6cc(F)cc(NC(=O)c7ccc(C(C)(C)O)cc7F)c6C)ncnc5[nH]4)cc3)c2=O)C(=O)C1
InChIInChI=1S/C53H59F2N9O5.C52H65FN10O5.C49H52F2N6O5/c1-33-13-23-64(52(67)58-33)31-37-6-5-18-63(51(37)66)25-24-61-19-14-40(15-20-61)69-41-16-21-62(22-17-41)30-35-7-9-36(10-8-35)47-29-44-48(56-32-57-49(44)59-47)43-27-39(54)28-46(34(43)2)60-50(65)42-12-11-38(26-45(42)55)53(3,4)68;1-33(2)24-39-30-63(31-47(39)64)52(67)58-45-26-40(53)25-43(35(45)4)48-44-27-46(57-49(44)55-32-54-48)37-9-7-36(8-10-37)28-60-19-14-42(15-20-60)68-41-12-17-59(18-13-41)22-23-61-16-5-6-38(50(61)65)29-62-21-11-34(3)56-51(62)66;1-31-18-20-57(44(58)24-31)29-35-11-9-19-56(48(35)60)21-23-62-22-8-6-5-7-10-33-12-14-34(15-13-33)43-28-40-45(52-30-53-46(40)54-43)39-26-37(50)27-42(32(39)2)55-47(59)38-17-16-36(25-41(38)51)49(3,4)61/h5-12,18,26-29,32,40-41,68H,1,13-17,19-25,30-31H2,2-4H3,(H,58,67)(H,60,65)(H,56,57,59);5-10,16,25-27,32-33,39,41-42,47,64H,3,11-15,17-24,28-31H2,1-2,4H3,(H,56,66)(H,58,67)(H,54,55,57);9,11-17,19,25-28,30,61H,1,5-8,10,18,20-24,29H2,2-4H3,(H,55,59)(H,52,53,54)/t;39-,47-;/m.0./s1
InChIKeyOZBKSQDGMIWMNS-IPSOOOFBSA-N
XLogP24.46
TPSA467.58 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds45
Heavy Atoms199
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002712.25
LogP ≤ 524.46
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[6-[2-[3-[(4-methylidene-2-oxopiperidin-1-yl)methyl]-2-oxo-1-pyridinyl]ethoxy]hexyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;(3R,4S)-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
CID 118729174
6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[1-(morpholine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
CID 101898032
6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
CID 118729177
8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[2-[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one
CID 72188721
4-cyclopropyl-N-[5-fluoro-2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
CID 90008332
4-cyclopropyl-2-fluoro-N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
CID 90008359
2-fluoro-4-(1-hydroxycyclopropyl)-N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
CID 90008400
2-[3-[2-amino-6-(6-morpholin-4-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 139529648
2-[3-[2-amino-6-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 139529655
5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-N-[5-[[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]pentyl]-N,4-dimethylbenzamide
CID 139534313
N-[3-[6-[4-[2-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperidin-4-yl]oxypiperidin-1-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide
CID 139534323
5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-N-[5-[[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]pentyl]-4-methylbenzamide
CID 139534328

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[6-[2-[3-[(4-methylidene-2-oxopiperidin-1-yl)methyl]-2-oxo-1-pyridinyl]ethoxy]hexyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;(3R,4S)-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide?
The IUPAC name of 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[6-[2-[3-[(4-methylidene-2-oxopiperidin-1-yl)methyl]-2-oxo-1-pyridinyl]ethoxy]hexyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;(3R,4S)-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide (CID 167639594) is 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[6-[2-[3-[(4-methylidene-2-oxopiperidin-1-yl)methyl]-2-oxo-1-pyridinyl]ethoxy]hexyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;(3R,4S)-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[6-[2-[3-[(4-methylidene-2-oxopiperidin-1-yl)methyl]-2-oxo-1-pyridinyl]ethoxy]hexyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;(3R,4S)-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[6-[2-[3-[(4-methylidene-2-oxopiperidin-1-yl)methyl]-2-oxo-1-pyridinyl]ethoxy]hexyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;(3R,4S)-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide is C=C1CCN(Cc2cccn(CCN3CCC(OC4CCN(Cc5ccc(-c6cc7c(-c8cc(F)cc(NC(=O)N9C[C@H](CC(C)C)[C@@H](O)C9)c8C)ncnc7[nH]6)cc5)CC4)CC3)c2=O)C(=O)N1.C=C1CCN(Cc2cccn(CCN3CCC(OC4CCN(Cc5ccc(-c6cc7c(-c8cc(F)cc(NC(=O)c9ccc(C(C)(C)O)cc9F)c8C)ncnc7[nH]6)cc5)CC4)CC3)c2=O)C(=O)N1.C=C1CCN(Cc2cccn(CCOCCCCCCc3ccc(-c4cc5c(-c6cc(F)cc(NC(=O)c7ccc(C(C)(C)O)cc7F)c6C)ncnc5[nH]4)cc3)c2=O)C(=O)C1.
What is the InChIKey of 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[6-[2-[3-[(4-methylidene-2-oxopiperidin-1-yl)methyl]-2-oxo-1-pyridinyl]ethoxy]hexyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;(3R,4S)-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide?
The InChIKey is OZBKSQDGMIWMNS-IPSOOOFBSA-N. The full InChI is InChI=1S/C53H59F2N9O5.C52H65FN10O5.C49H52F2N6O5/c1-33-13-23-64(52(67)58-33)31-37-6-5-18-63(51(37)66)25-24-61-19-14-40(15-20-61)69-41-16-21-62(22-17-41)30-35-7-9-36(10-8-35)47-29-44-48(56-32-57-49(44)59-47)43-27-39(54)28-46(34(43)2)60-50(65)42-12-11-38(26-45(42)55)53(3,4)68;1-33(2)24-39-30-63(31-47(39)64)52(67)58-45-26-40(53)25-43(35(45)4)48-44-27-46(57-49(44)55-32-54-48)37-9-7-36(8-10-37)28-60-19-14-42(15-20-60)68-41-12-17-59(18-13-41)22-23-61-16-5-6-38(50(61)65)29-62-21-11-34(3)56-51(62)66;1-31-18-20-57(44(58)24-31)29-35-11-9-19-56(48(35)60)21-23-62-22-8-6-5-7-10-33-12-14-34(15-13-33)43-28-40-45(52-30-53-46(40)54-43)39-26-37(50)27-42(32(39)2)55-47(59)38-17-16-36(25-41(38)51)49(3,4)61/h5-12,18,26-29,32,40-41,68H,1,13-17,19-25,30-31H2,2-4H3,(H,58,67)(H,60,65)(H,56,57,59);5-10,16,25-27,32-33,39,41-42,47,64H,3,11-15,17-24,28-31H2,1-2,4H3,(H,56,66)(H,58,67)(H,54,55,57);9,11-17,19,25-28,30,61H,1,5-8,10,18,20-24,29H2,2-4H3,(H,55,59)(H,52,53,54)/t;39-,47-;/m.0./s1.
What are the key properties of 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[6-[2-[3-[(4-methylidene-2-oxopiperidin-1-yl)methyl]-2-oxo-1-pyridinyl]ethoxy]hexyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;(3R,4S)-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide?
2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[6-[2-[3-[(4-methylidene-2-oxopiperidin-1-yl)methyl]-2-oxo-1-pyridinyl]ethoxy]hexyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;(3R,4S)-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide has a molecular weight of 2712.25 g/mol, XLogP of 24.46, 45 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[6-[2-[3-[(4-methylidene-2-oxopiperidin-1-yl)methyl]-2-oxo-1-pyridinyl]ethoxy]hexyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;(3R,4S)-N-[5-fluoro-2-methyl-3-[6-[4-[[4-[1-[2-[3-[(4-methylidene-2-oxo-1,3-diazinan-1-yl)methyl]-2-oxo-1-pyridinyl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 167639594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).