2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide

C38H39FN8O2 — CID 137112224

IUPAC2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide
SMILESO=C(CC1CCCCC1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cncc5[nH]4)c3n2)c1
InChIInChI=1S/C38H39FN8O2/c39-27-15-25(17-29(18-27)49-13-12-47-10-4-5-11-47)31-22-41-23-35-30(31)19-34(43-35)38-37-33(45-46-38)9-8-32(44-37)26-16-28(21-40-20-26)42-36(48)14-24-6-2-1-3-7-24/h8-9,15-24,43H,1-7,10-14H2,(H,42,48)(H,45,46)
InChIKeyXAOHZRNNRNIXFL-UHFFFAOYSA-N
MW658.78 g/mol
LogP7.75
Rot. Bonds10

About 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide

2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide (PubChem CID 137112224) has the molecular formula C38H39FN8O2 and a molecular weight of 658.78 g/mol. Its IUPAC name is 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide
PubChem CID137112224
Molecular FormulaC38H39FN8O2
Molecular Weight658.78 g/mol
Exact Mass658.32
IUPAC Name2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide
SMILESO=C(CC1CCCCC1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cncc5[nH]4)c3n2)c1
InChIInChI=1S/C38H39FN8O2/c39-27-15-25(17-29(18-27)49-13-12-47-10-4-5-11-47)31-22-41-23-35-30(31)19-34(43-35)38-37-33(45-46-38)9-8-32(44-37)26-16-28(21-40-20-26)42-36(48)14-24-6-2-1-3-7-24/h8-9,15-24,43H,1-7,10-14H2,(H,42,48)(H,45,46)
InChIKeyXAOHZRNNRNIXFL-UHFFFAOYSA-N
XLogP7.75
TPSA124.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.78
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide 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 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide?
The IUPAC name of 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide (CID 137112224) is 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide is O=C(CC1CCCCC1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cncc5[nH]4)c3n2)c1.
What is the InChIKey of 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide?
The InChIKey is XAOHZRNNRNIXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FN8O2/c39-27-15-25(17-29(18-27)49-13-12-47-10-4-5-11-47)31-22-41-23-35-30(31)19-34(43-35)38-37-33(45-46-38)9-8-32(44-37)26-16-28(21-40-20-26)42-36(48)14-24-6-2-1-3-7-24/h8-9,15-24,43H,1-7,10-14H2,(H,42,48)(H,45,46).
What are the key properties of 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide?
2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide has a molecular weight of 658.78 g/mol, XLogP of 7.75, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 137112224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).