6-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide

C29H31F2N5O — CID 44609727

About 6-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide

6-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 44609727) has the molecular formula C29H31F2N5O and a molecular weight of 503.60 g/mol. Its IUPAC name is 6-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 44609727
• Molecular Formula: C29H31F2N5O
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: 6-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
• SMILES: CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(NC3CCCC3)nc2n1Cc1ccccn1
• InChI: InChI=1S/C29H31F2N5O/c1-18(2)27-26(29(37)33-16-19-10-12-23(30)24(31)15-19)22-11-13-25(34-20-7-3-4-8-20)35-28(22)36(27)17-21-9-5-6-14-32-21/h5-6,9-15,18,20H,3-4,7-8,16-17H2,1-2H3,(H,33,37)(H,34,35)
• InChIKey: TYKIHBUKAZDUBN-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 6-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide (CID 44609727) is 6-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 6-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 6-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide is CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(NC3CCCC3)nc2n1Cc1ccccn1.

What is the InChIKey of 6-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?

The InChIKey is TYKIHBUKAZDUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O/c1-18(2)27-26(29(37)33-16-19-10-12-23(30)24(31)15-19)22-11-13-25(34-20-7-3-4-8-20)35-28(22)36(27)17-21-9-5-6-14-32-21/h5-6,9-15,18,20H,3-4,7-8,16-17H2,1-2H3,(H,33,37)(H,34,35).

What are the key properties of 6-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?

6-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(cyclopentylamino)-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 44609727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).