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

C30H25FN6O — CID 137111874

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

N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide (PubChem CID 137111874) has the molecular formula C30H25FN6O and a molecular weight of 504.57 g/mol. Its IUPAC name is N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide
• PubChem CID: 137111874
• Molecular Formula: C30H25FN6O
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.21
• IUPAC Name: N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide
• SMILES: CC(C)(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccccc6F)ccnc5[nH]4)c3c2)c1
• InChI: InChI=1S/C30H25FN6O/c1-30(2,3)29(38)34-19-12-18(15-32-16-19)17-8-9-25-23(13-17)27(37-36-25)26-14-22-20(10-11-33-28(22)35-26)21-6-4-5-7-24(21)31/h4-16H,1-3H3,(H,33,35)(H,34,38)(H,36,37)
• InChIKey: XVEHPJBHJJKBQW-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide (CID 137111874) is N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide.

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

The canonical SMILES for N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccccc6F)ccnc5[nH]4)c3c2)c1.

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

The InChIKey is XVEHPJBHJJKBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O/c1-30(2,3)29(38)34-19-12-18(15-32-16-19)17-8-9-25-23(13-17)27(37-36-25)26-14-22-20(10-11-33-28(22)35-26)21-6-4-5-7-24(21)31/h4-16H,1-3H3,(H,33,35)(H,34,38)(H,36,37).

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

N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide has a molecular weight of 504.57 g/mol, XLogP of 6.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 137111874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).