(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C59H67FN12O8 — CID 176800232

IUPAC(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCO[C@@H](C)COc1nc(N(C)[C@H]2CCNC2)c2cc(C3CC3)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(-c4cn([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](CO)c5ccc(-c6ocnc6C)cc5)C(C)C)nn4)cc3)c2n1
InChIInChI=1S/C59H67FN12O8/c1-31(2)53(58(76)71-25-41(74)20-49(71)57(75)64-48(27-73)38-14-16-39(17-15-38)54-34(5)62-30-80-54)72-26-47(68-69-72)37-10-8-35(9-11-37)29-78-55-51(50-33(4)45(60)22-46-44(50)24-63-67-46)42(36-12-13-36)21-43-52(55)65-59(79-28-32(3)77-7)66-56(43)70(6)40-18-19-61-23-40/h8-11,14-17,21-22,24,26,30-32,36,40-41,48-49,53,61,73-74H,12-13,18-20,23,25,27-29H2,1-7H3,(H,63,67)(H,64,75)/t32-,40-,41+,48-,49-,53-/m0/s1
InChIKeyKRCHTVDNYJZPSL-WPFDNVODSA-N
MW1091.26 g/mol
LogP7.52
Rot. Bonds20

About (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 176800232) has the molecular formula C59H67FN12O8 and a molecular weight of 1091.26 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID176800232
Molecular FormulaC59H67FN12O8
Molecular Weight1091.26 g/mol
Exact Mass1090.52
IUPAC Name(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCO[C@@H](C)COc1nc(N(C)[C@H]2CCNC2)c2cc(C3CC3)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(-c4cn([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](CO)c5ccc(-c6ocnc6C)cc5)C(C)C)nn4)cc3)c2n1
InChIInChI=1S/C59H67FN12O8/c1-31(2)53(58(76)71-25-41(74)20-49(71)57(75)64-48(27-73)38-14-16-39(17-15-38)54-34(5)62-30-80-54)72-26-47(68-69-72)37-10-8-35(9-11-37)29-78-55-51(50-33(4)45(60)22-46-44(50)24-63-67-46)42(36-12-13-36)21-43-52(55)65-59(79-28-32(3)77-7)66-56(43)70(6)40-18-19-61-23-40/h8-11,14-17,21-22,24,26,30-32,36,40-41,48-49,53,61,73-74H,12-13,18-20,23,25,27-29H2,1-7H3,(H,63,67)(H,64,75)/t32-,40-,41+,48-,49-,53-/m0/s1
InChIKeyKRCHTVDNYJZPSL-WPFDNVODSA-N
XLogP7.52
TPSA244.03 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.26
LogP ≤ 57.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[5-[6-(1,3-benzoxazol-2-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134139093
Setidegrasib
CID 164875418
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-2-hydroxy-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 177653308
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 177655626
US20240150366, Example 2
CID 164875461
US20240150366, Example 4
CID 164875462
US20240150366, Example 6
CID 164875467
US20240150366, Example 7
CID 164875468
US20240150366, Example 5
CID 164875497
methyl N-[1-[(2S)-2-[5-[6-(1,3-benzoxazol-2-yl)-1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 146588297
N-cyclopropyl-5-[5-[[4-[2-[4-[2-[[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-3-[3-methoxy-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]phenyl]-1,2,4-triazol-1-yl]methyl]cyclopropyl]-5-[[2-methyl-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-1,2,4-triazol-3-yl]amino]-1H-indazol-7-yl]cyclopropyl]-1H-indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-3-methoxypyridine-2-carboxamide
CID 156060839
1,5-di(propan-2-yl)benzotriazole;2-fluoro-4-propan-2-ylpyridine;3-fluoro-4-propan-2-ylpyridine;2-methoxy-3-propan-2-ylpyridine;2-methoxy-4-propan-2-ylpyridine;3-methoxy-4-propan-2-ylpyridine;3-methoxy-5-propan-2-ylpyridine;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-ylpyrimidine;3-propan-2-yl-1H-pyrrole;4-propan-2-yl-2H-triazole;1-propan-2-yl-2-(trifluoromethyl)benzene
CID 158433120

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 176800232) is (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CO[C@@H](C)COc1nc(N(C)[C@H]2CCNC2)c2cc(C3CC3)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(-c4cn([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](CO)c5ccc(-c6ocnc6C)cc5)C(C)C)nn4)cc3)c2n1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is KRCHTVDNYJZPSL-WPFDNVODSA-N. The full InChI is InChI=1S/C59H67FN12O8/c1-31(2)53(58(76)71-25-41(74)20-49(71)57(75)64-48(27-73)38-14-16-39(17-15-38)54-34(5)62-30-80-54)72-26-47(68-69-72)37-10-8-35(9-11-37)29-78-55-51(50-33(4)45(60)22-46-44(50)24-63-67-46)42(36-12-13-36)21-43-52(55)65-59(79-28-32(3)77-7)66-56(43)70(6)40-18-19-61-23-40/h8-11,14-17,21-22,24,26,30-32,36,40-41,48-49,53,61,73-74H,12-13,18-20,23,25,27-29H2,1-7H3,(H,63,67)(H,64,75)/t32-,40-,41+,48-,49-,53-/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1091.26 g/mol, XLogP of 7.52, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176800232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).