2-amino-N-[(1R,2R)-4,4-difluoro-2-hydroxycyclopentyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

C23H21F5N4O2 — CID 156830684

About 2-amino-N-[(1R,2R)-4,4-difluoro-2-hydroxycyclopentyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

2-amino-N-[(1R,2R)-4,4-difluoro-2-hydroxycyclopentyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (PubChem CID 156830684) has the molecular formula C23H21F5N4O2 and a molecular weight of 480.44 g/mol. Its IUPAC name is 2-amino-N-[(1R,2R)-4,4-difluoro-2-hydroxycyclopentyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1R,2R)-4,4-difluoro-2-hydroxycyclopentyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
• PubChem CID: 156830684
• Molecular Formula: C23H21F5N4O2
• Molecular Weight: 480.44 g/mol
• Exact Mass: 480.16
• IUPAC Name: 2-amino-N-[(1R,2R)-4,4-difluoro-2-hydroxycyclopentyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
• SMILES: Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@@H]3CC(F)(F)C[C@H]3O)ccc2nc1N
• InChI: InChI=1S/C23H21F5N4O2/c1-12-6-14-7-13(2-5-17(14)31-20(12)29)21(34)32(18-8-22(24,25)9-19(18)33)11-16-4-3-15(10-30-16)23(26,27)28/h2-7,10,18-19,33H,8-9,11H2,1H3,(H2,29,31)/t18-,19-/m1/s1
• InChIKey: LFDBQHTWZKJRTJ-RTBURBONSA-N
• XLogP: 4.34
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.44
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R,2R)-4,4-difluoro-2-hydroxycyclopentyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?

The IUPAC name of 2-amino-N-[(1R,2R)-4,4-difluoro-2-hydroxycyclopentyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (CID 156830684) is 2-amino-N-[(1R,2R)-4,4-difluoro-2-hydroxycyclopentyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.

What is the SMILES notation for 2-amino-N-[(1R,2R)-4,4-difluoro-2-hydroxycyclopentyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?

The canonical SMILES for 2-amino-N-[(1R,2R)-4,4-difluoro-2-hydroxycyclopentyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@@H]3CC(F)(F)C[C@H]3O)ccc2nc1N.

What is the InChIKey of 2-amino-N-[(1R,2R)-4,4-difluoro-2-hydroxycyclopentyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?

The InChIKey is LFDBQHTWZKJRTJ-RTBURBONSA-N. The full InChI is InChI=1S/C23H21F5N4O2/c1-12-6-14-7-13(2-5-17(14)31-20(12)29)21(34)32(18-8-22(24,25)9-19(18)33)11-16-4-3-15(10-30-16)23(26,27)28/h2-7,10,18-19,33H,8-9,11H2,1H3,(H2,29,31)/t18-,19-/m1/s1.

What are the key properties of 2-amino-N-[(1R,2R)-4,4-difluoro-2-hydroxycyclopentyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?

2-amino-N-[(1R,2R)-4,4-difluoro-2-hydroxycyclopentyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide has a molecular weight of 480.44 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R,2R)-4,4-difluoro-2-hydroxycyclopentyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is sourced from PubChem (CID 156830684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).