N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide

C28H21FN6OS — CID 137113535

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

N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide (PubChem CID 137113535) has the molecular formula C28H21FN6OS and a molecular weight of 508.58 g/mol. Its IUPAC name is N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide
• PubChem CID: 137113535
• Molecular Formula: C28H21FN6OS
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.15
• IUPAC Name: N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide
• SMILES: O=C(Nc1cncc(-c2cc3c(-c4cc5c(-c6ccc(F)s6)cccc5[nH]4)n[nH]c3cn2)c1)C1CCC1
• InChI: InChI=1S/C28H21FN6OS/c29-26-8-7-25(37-26)18-5-2-6-21-19(18)10-23(33-21)27-20-11-22(31-14-24(20)34-35-27)16-9-17(13-30-12-16)32-28(36)15-3-1-4-15/h2,5-15,33H,1,3-4H2,(H,32,36)(H,34,35)
• InChIKey: HFGBPOVJGZGCDU-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide (CID 137113535) is N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide.

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

The canonical SMILES for N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide is O=C(Nc1cncc(-c2cc3c(-c4cc5c(-c6ccc(F)s6)cccc5[nH]4)n[nH]c3cn2)c1)C1CCC1.

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

The InChIKey is HFGBPOVJGZGCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN6OS/c29-26-8-7-25(37-26)18-5-2-6-21-19(18)10-23(33-21)27-20-11-22(31-14-24(20)34-35-27)16-9-17(13-30-12-16)32-28(36)15-3-1-4-15/h2,5-15,33H,1,3-4H2,(H,32,36)(H,34,35).

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

N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide has a molecular weight of 508.58 g/mol, XLogP of 6.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide is sourced from PubChem (CID 137113535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).