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

C30H25FN6O — CID 137112075

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

N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide (PubChem CID 137112075) 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]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
• PubChem CID: 137112075
• 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]-3-methylbutanamide
• SMILES: CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccccc6F)ccnc5[nH]4)c3c2)c1
• InChI: InChI=1S/C30H25FN6O/c1-17(2)11-28(38)34-20-12-19(15-32-16-20)18-7-8-26-24(13-18)29(37-36-26)27-14-23-21(9-10-33-30(23)35-27)22-5-3-4-6-25(22)31/h3-10,12-17H,11H2,1-2H3,(H,33,35)(H,34,38)(H,36,37)
• InChIKey: JUBFHUZHNJYEEP-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• 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]-3-methylbutanamide?

The IUPAC name of N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide (CID 137112075) is N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide.

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]-3-methylbutanamide?

The canonical SMILES for N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide is CC(C)CC(=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]-3-methylbutanamide?

The InChIKey is JUBFHUZHNJYEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O/c1-17(2)11-28(38)34-20-12-19(15-32-16-20)18-7-8-26-24(13-18)29(37-36-26)27-14-23-21(9-10-33-30(23)35-27)22-5-3-4-6-25(22)31/h3-10,12-17H,11H2,1-2H3,(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]-3-methylbutanamide?

N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide has a molecular weight of 504.57 g/mol, XLogP of 6.96, 6 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]-3-methylbutanamide is sourced from PubChem (CID 137112075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).