2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-7-fluoro-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

C24H21F4N5O — CID 156830476

About 2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-7-fluoro-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-7-fluoro-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (PubChem CID 156830476) has the molecular formula C24H21F4N5O and a molecular weight of 471.46 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-7-fluoro-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-7-fluoro-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
• PubChem CID: 156830476
• Molecular Formula: C24H21F4N5O
• Molecular Weight: 471.46 g/mol
• Exact Mass: 471.17
• IUPAC Name: 2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-7-fluoro-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
• SMILES: Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H]3CCC[C@@H]3C#N)c(F)cc2nc1N
• InChI: InChI=1S/C24H21F4N5O/c1-13-7-15-8-18(19(25)9-20(15)32-22(13)30)23(34)33(21-4-2-3-14(21)10-29)12-17-6-5-16(11-31-17)24(26,27)28/h5-9,11,14,21H,2-4,12H2,1H3,(H2,30,32)/t14-,21+/m1/s1
• InChIKey: DKQMYFQVDWMTFY-SZNDQCEHSA-N
• XLogP: 5.01
• TPSA: 95.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.46
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-7-fluoro-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?

The IUPAC name of 2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-7-fluoro-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (CID 156830476) is 2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-7-fluoro-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.

What is the SMILES notation for 2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-7-fluoro-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?

The canonical SMILES for 2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-7-fluoro-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H]3CCC[C@@H]3C#N)c(F)cc2nc1N.

What is the InChIKey of 2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-7-fluoro-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?

The InChIKey is DKQMYFQVDWMTFY-SZNDQCEHSA-N. The full InChI is InChI=1S/C24H21F4N5O/c1-13-7-15-8-18(19(25)9-20(15)32-22(13)30)23(34)33(21-4-2-3-14(21)10-29)12-17-6-5-16(11-31-17)24(26,27)28/h5-9,11,14,21H,2-4,12H2,1H3,(H2,30,32)/t14-,21+/m1/s1.

What are the key properties of 2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-7-fluoro-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?

2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-7-fluoro-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide has a molecular weight of 471.46 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S,2S)-2-cyanocyclopentyl]-7-fluoro-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is sourced from PubChem (CID 156830476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).