N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C28H32FN7O3 — CID 170634533

About N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 170634533) has the molecular formula C28H32FN7O3 and a molecular weight of 533.61 g/mol. Its IUPAC name is N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• PubChem CID: 170634533
• Molecular Formula: C28H32FN7O3
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.26
• IUPAC Name: N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• SMILES: CC1(C)CCCN1CCNC(=O)c1ccc(F)c(NC(=O)c2cnc3[nH]c(-c4cnn(CCO)c4)cc3c2)c1
• InChI: InChI=1S/C28H32FN7O3/c1-28(2)6-3-8-35(28)9-7-30-26(38)18-4-5-22(29)24(13-18)34-27(39)20-12-19-14-23(33-25(19)31-15-20)21-16-32-36(17-21)10-11-37/h4-5,12-17,37H,3,6-11H2,1-2H3,(H,30,38)(H,31,33)(H,34,39)
• InChIKey: XHNYQMYPFQSJKV-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 128.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The IUPAC name of N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 170634533) is N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

What is the SMILES notation for N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The canonical SMILES for N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CC1(C)CCCN1CCNC(=O)c1ccc(F)c(NC(=O)c2cnc3[nH]c(-c4cnn(CCO)c4)cc3c2)c1.

What is the InChIKey of N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The InChIKey is XHNYQMYPFQSJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O3/c1-28(2)6-3-8-35(28)9-7-30-26(38)18-4-5-22(29)24(13-18)34-27(39)20-12-19-14-23(33-25(19)31-15-20)21-16-32-36(17-21)10-11-37/h4-5,12-17,37H,3,6-11H2,1-2H3,(H,30,38)(H,31,33)(H,34,39).

What are the key properties of N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 533.61 g/mol, XLogP of 3.41, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-fluorophenyl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 170634533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).