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

C29H25FN6OS — CID 137113039

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

N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (PubChem CID 137113039) has the molecular formula C29H25FN6OS and a molecular weight of 524.63 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]-3,3-dimethylbutanamide.

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]-3,3-dimethylbutanamide
• PubChem CID: 137113039
• Molecular Formula: C29H25FN6OS
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.18
• IUPAC Name: N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
• SMILES: CC(C)(C)CC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6ccc(F)s6)cccc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C29H25FN6OS/c1-29(2,3)12-27(37)33-17-9-16(13-31-14-17)22-11-20-24(15-32-22)35-36-28(20)23-10-19-18(5-4-6-21(19)34-23)25-7-8-26(30)38-25/h4-11,13-15,34H,12H2,1-3H3,(H,33,37)(H,35,36)
• InChIKey: IXOSARGRFGUONU-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	7.41
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]-3,3-dimethylbutanamide?

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]-3,3-dimethylbutanamide (CID 137113039) is N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.

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]-3,3-dimethylbutanamide?

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]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6ccc(F)s6)cccc5[nH]4)n[nH]c3cn2)c1.

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]-3,3-dimethylbutanamide?

The InChIKey is IXOSARGRFGUONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6OS/c1-29(2,3)12-27(37)33-17-9-16(13-31-14-17)22-11-20-24(15-32-22)35-36-28(20)23-10-19-18(5-4-6-21(19)34-23)25-7-8-26(30)38-25/h4-11,13-15,34H,12H2,1-3H3,(H,33,37)(H,35,36).

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]-3,3-dimethylbutanamide?

N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide has a molecular weight of 524.63 g/mol, XLogP of 7.41, 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]-3,3-dimethylbutanamide is sourced from PubChem (CID 137113039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).