N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide

C31H27FN6O — CID 137111755

About N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide

N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (PubChem CID 137111755) has the molecular formula C31H27FN6O and a molecular weight of 518.60 g/mol. Its IUPAC name is N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
• PubChem CID: 137111755
• Molecular Formula: C31H27FN6O
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.22
• IUPAC Name: N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
• SMILES: CC(C)(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccc(F)c6)ccnc5[nH]4)c3c2)c1
• InChI: InChI=1S/C31H27FN6O/c1-31(2,3)15-28(39)35-22-12-20(16-33-17-22)18-7-8-26-25(13-18)29(38-37-26)27-14-24-23(9-10-34-30(24)36-27)19-5-4-6-21(32)11-19/h4-14,16-17H,15H2,1-3H3,(H,34,36)(H,35,39)(H,37,38)
• InChIKey: YRZVZMINVHFKDW-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

The IUPAC name of N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (CID 137111755) is N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.

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

The canonical SMILES for N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccc(F)c6)ccnc5[nH]4)c3c2)c1.

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

The InChIKey is YRZVZMINVHFKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O/c1-31(2,3)15-28(39)35-22-12-20(16-33-17-22)18-7-8-26-25(13-18)29(38-37-26)27-14-24-23(9-10-34-30(24)36-27)19-5-4-6-21(32)11-19/h4-14,16-17H,15H2,1-3H3,(H,34,36)(H,35,39)(H,37,38).

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

N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide has a molecular weight of 518.60 g/mol, XLogP of 7.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 137111755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).