N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide

C27H22FN7OS — CID 137039545

About N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide

N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide (PubChem CID 137039545) has the molecular formula C27H22FN7OS and a molecular weight of 511.59 g/mol. Its IUPAC name is N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide
• PubChem CID: 137039545
• Molecular Formula: C27H22FN7OS
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.16
• IUPAC Name: N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide
• SMILES: CCCCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccc(F)s6)cncc5[nH]4)c3c2)c1
• InChI: InChI=1S/C27H22FN7OS/c1-2-3-4-25(36)32-17-7-15(10-29-12-17)16-8-19-26(34-35-27(19)31-11-16)21-9-18-20(13-30-14-22(18)33-21)23-5-6-24(28)37-23/h5-14,33H,2-4H2,1H3,(H,32,36)(H,31,34,35)
• InChIKey: LNFJDYOFALYLFE-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide?

The IUPAC name of N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide (CID 137039545) is N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide.

What is the SMILES notation for N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide?

The canonical SMILES for N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide is CCCCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccc(F)s6)cncc5[nH]4)c3c2)c1.

What is the InChIKey of N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide?

The InChIKey is LNFJDYOFALYLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7OS/c1-2-3-4-25(36)32-17-7-15(10-29-12-17)16-8-19-26(34-35-27(19)31-11-16)21-9-18-20(13-30-14-22(18)33-21)23-5-6-24(28)37-23/h5-14,33H,2-4H2,1H3,(H,32,36)(H,31,34,35).

What are the key properties of N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide?

N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide has a molecular weight of 511.59 g/mol, XLogP of 6.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide is sourced from PubChem (CID 137039545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).