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

C28H22FN7OS — CID 138604192

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

N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide (PubChem CID 138604192) has the molecular formula C28H22FN7OS and a molecular weight of 523.60 g/mol. Its IUPAC name is N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
• PubChem CID: 138604192
• Molecular Formula: C28H22FN7OS
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.16
• IUPAC Name: N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
• SMILES: O=C(Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccc(F)s6)ccnc5[nH]4)c3c2)c1)C1CCCC1
• InChI: InChI=1S/C28H22FN7OS/c29-24-6-5-23(38-24)19-7-8-31-26-20(19)11-22(34-26)25-21-10-17(13-32-27(21)36-35-25)16-9-18(14-30-12-16)33-28(37)15-3-1-2-4-15/h5-15H,1-4H2,(H,31,34)(H,33,37)(H,32,35,36)
• InChIKey: DWHUIYOXTTZMDG-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.60
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-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide?

The IUPAC name of N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide (CID 138604192) is N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide.

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

The canonical SMILES for N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide is O=C(Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccc(F)s6)ccnc5[nH]4)c3c2)c1)C1CCCC1.

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

The InChIKey is DWHUIYOXTTZMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN7OS/c29-24-6-5-23(38-24)19-7-8-31-26-20(19)11-22(34-26)25-21-10-17(13-32-27(21)36-35-25)16-9-18(14-30-12-16)33-28(37)15-3-1-2-4-15/h5-15H,1-4H2,(H,31,34)(H,33,37)(H,32,35,36).

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

N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide has a molecular weight of 523.60 g/mol, XLogP of 6.56, 5 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-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide is sourced from PubChem (CID 138604192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).