N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide

C37H37F3N4O3 — CID 129031131

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
SMILESCOc1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)c3cc(-c4cnc5[nH]ccc5c4)ccc3F)CCCCC2)c1
InChIInChI=1S/C37H37F3N4O3/c1-47-30-7-5-6-27(19-30)37(11-3-2-4-12-37)43-22-34(45)33(16-23-14-28(38)20-29(39)15-23)44-36(46)31-18-24(8-9-32(31)40)26-17-25-10-13-41-35(25)42-21-26/h5-10,13-15,17-21,33-34,43,45H,2-4,11-12,16,22H2,1H3,(H,41,42)(H,44,46)/t33-,34+/m0/s1
InChIKeyKDCNZPKGUBCPJK-SZAHLOSFSA-N
MW642.72 g/mol
LogP6.81
Rot. Bonds11

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide (PubChem CID 129031131) has the molecular formula C37H37F3N4O3 and a molecular weight of 642.72 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
PubChem CID129031131
Molecular FormulaC37H37F3N4O3
Molecular Weight642.72 g/mol
Exact Mass642.28
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
SMILESCOc1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)c3cc(-c4cnc5[nH]ccc5c4)ccc3F)CCCCC2)c1
InChIInChI=1S/C37H37F3N4O3/c1-47-30-7-5-6-27(19-30)37(11-3-2-4-12-37)43-22-34(45)33(16-23-14-28(38)20-29(39)15-23)44-36(46)31-18-24(8-9-32(31)40)26-17-25-10-13-41-35(25)42-21-26/h5-10,13-15,17-21,33-34,43,45H,2-4,11-12,16,22H2,1H3,(H,41,42)(H,44,46)/t33-,34+/m0/s1
InChIKeyKDCNZPKGUBCPJK-SZAHLOSFSA-N
XLogP6.81
TPSA99.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.72
LogP ≤ 56.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide (CID 129031131) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide is COc1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)c3cc(-c4cnc5[nH]ccc5c4)ccc3F)CCCCC2)c1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide?
The InChIKey is KDCNZPKGUBCPJK-SZAHLOSFSA-N. The full InChI is InChI=1S/C37H37F3N4O3/c1-47-30-7-5-6-27(19-30)37(11-3-2-4-12-37)43-22-34(45)33(16-23-14-28(38)20-29(39)15-23)44-36(46)31-18-24(8-9-32(31)40)26-17-25-10-13-41-35(25)42-21-26/h5-10,13-15,17-21,33-34,43,45H,2-4,11-12,16,22H2,1H3,(H,41,42)(H,44,46)/t33-,34+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide has a molecular weight of 642.72 g/mol, XLogP of 6.81, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]butan-2-yl]-2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide is sourced from PubChem (CID 129031131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).