N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-methylpyrazole-4-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-morpholin-4-ylbenzamide;(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-pyrazol-1-ylbenzamide

C141H137F10N23O11 — CID 167609181

IUPACN-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-methylpyrazole-4-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-morpholin-4-ylbenzamide;(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-pyrazol-1-ylbenzamide
SMILESCC(C)N1CCCC[C@@H]1C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)CCc1ccc2c(N)nccc2c1.Cc1cc(C)c(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)CCc2ccc3c(N)nccc3c2)[nH]1.Cn1cc(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)CCc2ccc3c(N)nccc3c2)cn1.Nc1nccc2cc(CCC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(=O)c3ccccc3N3CCOCC3)ccc12.Nc1nccc2cc(CNC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(=O)c3cccc(-n4cccn4)c3)ccc12
InChIInChI=1S/C31H30F2N4O3.C29H24F2N6O2.C29H34F2N4O2.C27H26F2N4O2.C25H23F2N5O2/c32-25-9-6-21(18-26(25)33)19-27(29(38)10-7-20-5-8-23-22(17-20)11-12-35-30(23)34)36-31(39)24-3-1-2-4-28(24)37-13-15-40-16-14-37;30-24-8-6-18(14-25(24)31)15-26(36-28(38)21-3-1-4-22(16-21)37-12-2-10-35-37)29(39)34-17-19-5-7-23-20(13-19)9-11-33-27(23)32;1-18(2)35-14-4-3-5-26(35)29(37)34-25(17-20-7-10-23(30)24(31)16-20)27(36)11-8-19-6-9-22-21(15-19)12-13-33-28(22)32;1-15-11-16(2)32-25(15)27(35)33-23(14-18-4-7-21(28)22(29)13-18)24(34)8-5-17-3-6-20-19(12-17)9-10-31-26(20)30;1-32-14-18(13-30-32)25(34)31-22(12-16-3-6-20(26)21(27)11-16)23(33)7-4-15-2-5-19-17(10-15)8-9-29-24(19)28/h1-6,8-9,11-12,17-18,27H,7,10,13-16,19H2,(H2,34,35)(H,36,39);1-14,16,26H,15,17H2,(H2,32,33)(H,34,39)(H,36,38);6-7,9-10,12-13,15-16,18,25-26H,3-5,8,11,14,17H2,1-2H3,(H2,32,33)(H,34,37);3-4,6-7,9-13,23,32H,5,8,14H2,1-2H3,(H2,30,31)(H,33,35);2-3,5-6,8-11,13-14,22H,4,7,12H2,1H3,(H2,28,29)(H,31,34)/t27-;26-;25-,26+;23-;22-/m00000/s1
InChIKeyKUJAJAVORNULOB-PSBXUQHUSA-N
MW2519.78 g/mol
LogP20.96
Rot. Bonds42

About N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-methylpyrazole-4-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-morpholin-4-ylbenzamide;(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-pyrazol-1-ylbenzamide

N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-methylpyrazole-4-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-morpholin-4-ylbenzamide;(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-pyrazol-1-ylbenzamide (PubChem CID 167609181) has the molecular formula C141H137F10N23O11 and a molecular weight of 2519.78 g/mol. Its IUPAC name is N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-methylpyrazole-4-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-morpholin-4-ylbenzamide;(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-methylpyrazole-4-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-morpholin-4-ylbenzamide;(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-pyrazol-1-ylbenzamide
PubChem CID167609181
Molecular FormulaC141H137F10N23O11
Molecular Weight2519.78 g/mol
Exact Mass2518.07
IUPAC NameN-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-methylpyrazole-4-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-morpholin-4-ylbenzamide;(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-pyrazol-1-ylbenzamide
SMILESCC(C)N1CCCC[C@@H]1C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)CCc1ccc2c(N)nccc2c1.Cc1cc(C)c(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)CCc2ccc3c(N)nccc3c2)[nH]1.Cn1cc(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)CCc2ccc3c(N)nccc3c2)cn1.Nc1nccc2cc(CCC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(=O)c3ccccc3N3CCOCC3)ccc12.Nc1nccc2cc(CNC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(=O)c3cccc(-n4cccn4)c3)ccc12
InChIInChI=1S/C31H30F2N4O3.C29H24F2N6O2.C29H34F2N4O2.C27H26F2N4O2.C25H23F2N5O2/c32-25-9-6-21(18-26(25)33)19-27(29(38)10-7-20-5-8-23-22(17-20)11-12-35-30(23)34)36-31(39)24-3-1-2-4-28(24)37-13-15-40-16-14-37;30-24-8-6-18(14-25(24)31)15-26(36-28(38)21-3-1-4-22(16-21)37-12-2-10-35-37)29(39)34-17-19-5-7-23-20(13-19)9-11-33-27(23)32;1-18(2)35-14-4-3-5-26(35)29(37)34-25(17-20-7-10-23(30)24(31)16-20)27(36)11-8-19-6-9-22-21(15-19)12-13-33-28(22)32;1-15-11-16(2)32-25(15)27(35)33-23(14-18-4-7-21(28)22(29)13-18)24(34)8-5-17-3-6-20-19(12-17)9-10-31-26(20)30;1-32-14-18(13-30-32)25(34)31-22(12-16-3-6-20(26)21(27)11-16)23(33)7-4-15-2-5-19-17(10-15)8-9-29-24(19)28/h1-6,8-9,11-12,17-18,27H,7,10,13-16,19H2,(H2,34,35)(H,36,39);1-14,16,26H,15,17H2,(H2,32,33)(H,34,39)(H,36,38);6-7,9-10,12-13,15-16,18,25-26H,3-5,8,11,14,17H2,1-2H3,(H2,32,33)(H,34,37);3-4,6-7,9-13,23,32H,5,8,14H2,1-2H3,(H2,30,31)(H,33,35);2-3,5-6,8-11,13-14,22H,4,7,12H2,1H3,(H2,28,29)(H,31,34)/t27-;26-;25-,26+;23-;22-/m00000/s1
InChIKeyKUJAJAVORNULOB-PSBXUQHUSA-N
XLogP20.96
TPSA504.57 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds42
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002519.78
LogP ≤ 520.96
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Analyze N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-methylpyrazole-4-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-morpholin-4-ylbenzamide;(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-pyrazol-1-ylbenzamide with MolForge

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Launch Full Analysis

Related Compounds

4-[[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]ethyl]morpholin-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167386109
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[9-[1-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]nonanoyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
CID 168292366
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[9-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]nonanoyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
CID 168294128
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[9-[1-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]nonanoyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
CID 168271397
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[6-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hexyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
CID 168282199
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[4-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
CID 168282437
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[9-[1-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]nonanoyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
CID 168287292
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[4-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
CID 168269721
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[9-[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]nonanoyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
CID 168273455
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[3-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
CID 168286477
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[5-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]pentanoyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
CID 168287577
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[6-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hexanoyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
CID 168295711

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-methylpyrazole-4-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-morpholin-4-ylbenzamide;(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-pyrazol-1-ylbenzamide?
The IUPAC name of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-methylpyrazole-4-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-morpholin-4-ylbenzamide;(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-pyrazol-1-ylbenzamide (CID 167609181) is N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-methylpyrazole-4-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-morpholin-4-ylbenzamide;(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-methylpyrazole-4-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-morpholin-4-ylbenzamide;(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-pyrazol-1-ylbenzamide?
The canonical SMILES for N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-methylpyrazole-4-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-morpholin-4-ylbenzamide;(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-pyrazol-1-ylbenzamide is CC(C)N1CCCC[C@@H]1C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)CCc1ccc2c(N)nccc2c1.Cc1cc(C)c(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)CCc2ccc3c(N)nccc3c2)[nH]1.Cn1cc(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)C(=O)CCc2ccc3c(N)nccc3c2)cn1.Nc1nccc2cc(CCC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(=O)c3ccccc3N3CCOCC3)ccc12.Nc1nccc2cc(CNC(=O)[C@H](Cc3ccc(F)c(F)c3)NC(=O)c3cccc(-n4cccn4)c3)ccc12.
What is the InChIKey of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-methylpyrazole-4-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-morpholin-4-ylbenzamide;(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-pyrazol-1-ylbenzamide?
The InChIKey is KUJAJAVORNULOB-PSBXUQHUSA-N. The full InChI is InChI=1S/C31H30F2N4O3.C29H24F2N6O2.C29H34F2N4O2.C27H26F2N4O2.C25H23F2N5O2/c32-25-9-6-21(18-26(25)33)19-27(29(38)10-7-20-5-8-23-22(17-20)11-12-35-30(23)34)36-31(39)24-3-1-2-4-28(24)37-13-15-40-16-14-37;30-24-8-6-18(14-25(24)31)15-26(36-28(38)21-3-1-4-22(16-21)37-12-2-10-35-37)29(39)34-17-19-5-7-23-20(13-19)9-11-33-27(23)32;1-18(2)35-14-4-3-5-26(35)29(37)34-25(17-20-7-10-23(30)24(31)16-20)27(36)11-8-19-6-9-22-21(15-19)12-13-33-28(22)32;1-15-11-16(2)32-25(15)27(35)33-23(14-18-4-7-21(28)22(29)13-18)24(34)8-5-17-3-6-20-19(12-17)9-10-31-26(20)30;1-32-14-18(13-30-32)25(34)31-22(12-16-3-6-20(26)21(27)11-16)23(33)7-4-15-2-5-19-17(10-15)8-9-29-24(19)28/h1-6,8-9,11-12,17-18,27H,7,10,13-16,19H2,(H2,34,35)(H,36,39);1-14,16,26H,15,17H2,(H2,32,33)(H,34,39)(H,36,38);6-7,9-10,12-13,15-16,18,25-26H,3-5,8,11,14,17H2,1-2H3,(H2,32,33)(H,34,37);3-4,6-7,9-13,23,32H,5,8,14H2,1-2H3,(H2,30,31)(H,33,35);2-3,5-6,8-11,13-14,22H,4,7,12H2,1H3,(H2,28,29)(H,31,34)/t27-;26-;25-,26+;23-;22-/m00000/s1.
What are the key properties of N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-methylpyrazole-4-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-morpholin-4-ylbenzamide;(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-pyrazol-1-ylbenzamide?
N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-methylpyrazole-4-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-morpholin-4-ylbenzamide;(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-pyrazol-1-ylbenzamide has a molecular weight of 2519.78 g/mol, XLogP of 20.96, 42 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-methylpyrazole-4-carboxamide;N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-2-morpholin-4-ylbenzamide;(2R)-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-1-(3,4-difluorophenyl)-3-oxopentan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide;N-[(2S)-1-[(1-aminoisoquinolin-6-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-pyrazol-1-ylbenzamide is sourced from PubChem (CID 167609181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).