N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide

C24H22F3N5O — CID 163228892

About N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide

N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide (PubChem CID 163228892) has the molecular formula C24H22F3N5O and a molecular weight of 453.47 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
• PubChem CID: 163228892
• Molecular Formula: C24H22F3N5O
• Molecular Weight: 453.47 g/mol
• Exact Mass: 453.18
• IUPAC Name: N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
• SMILES: O=C(N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccccc23)C1)c1ccnc2[nH]ccc12
• InChI: InChI=1S/C24H22F3N5O/c25-24(26,27)21-13-20(18-6-1-2-7-19(18)32-21)30-14-4-3-5-15(12-14)31-23(33)17-9-11-29-22-16(17)8-10-28-22/h1-2,6-11,13-15H,3-5,12H2,(H,28,29)(H,30,32)(H,31,33)/t14-,15+/m0/s1
• InChIKey: LGBJJARABZQYED-LSDHHAIUSA-N
• XLogP: 5.28
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.47
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?

The IUPAC name of N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide (CID 163228892) is N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide.

What is the SMILES notation for N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?

The canonical SMILES for N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide is O=C(N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccccc23)C1)c1ccnc2[nH]ccc12.

What is the InChIKey of N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?

The InChIKey is LGBJJARABZQYED-LSDHHAIUSA-N. The full InChI is InChI=1S/C24H22F3N5O/c25-24(26,27)21-13-20(18-6-1-2-7-19(18)32-21)30-14-4-3-5-15(12-14)31-23(33)17-9-11-29-22-16(17)8-10-28-22/h1-2,6-11,13-15H,3-5,12H2,(H,28,29)(H,30,32)(H,31,33)/t14-,15+/m0/s1.

What are the key properties of N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide?

N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide has a molecular weight of 453.47 g/mol, XLogP of 5.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide is sourced from PubChem (CID 163228892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).