N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide

C30H31F3N6O2 — CID 25117664

About N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide

N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide (PubChem CID 25117664) has the molecular formula C30H31F3N6O2 and a molecular weight of 564.61 g/mol. Its IUPAC name is N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
• PubChem CID: 25117664
• Molecular Formula: C30H31F3N6O2
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.25
• IUPAC Name: N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
• SMILES: CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C30H31F3N6O2/c1-3-38-12-14-39(15-13-38)18-21-6-7-22(17-25(21)30(31,32)33)36-28(40)20-5-4-19(2)26(16-20)37-29(41)24-9-11-35-27-23(24)8-10-34-27/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,34,35)(H,36,40)(H,37,41)
• InChIKey: HFIYVOUQQZVJSA-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 93.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?

The IUPAC name of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide (CID 25117664) is N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide.

What is the SMILES notation for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?

The canonical SMILES for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?

The InChIKey is HFIYVOUQQZVJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O2/c1-3-38-12-14-39(15-13-38)18-21-6-7-22(17-25(21)30(31,32)33)36-28(40)20-5-4-19(2)26(16-20)37-29(41)24-9-11-35-27-23(24)8-10-34-27/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,34,35)(H,36,40)(H,37,41).

What are the key properties of N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?

N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide has a molecular weight of 564.61 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide is sourced from PubChem (CID 25117664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).