6-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide

C24H21ClF4N6O3 — CID 59496158

About 6-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide

6-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide (PubChem CID 59496158) has the molecular formula C24H21ClF4N6O3 and a molecular weight of 552.92 g/mol. Its IUPAC name is 6-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide
• PubChem CID: 59496158
• Molecular Formula: C24H21ClF4N6O3
• Molecular Weight: 552.92 g/mol
• Exact Mass: 552.13
• IUPAC Name: 6-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide
• SMILES: Nc1ccc(C(=O)N[C@@]2(C(=O)NCc3ncc(Nc4ccc(Cl)cc4C(F)(F)F)cc3F)CCOC2)cn1
• InChI: InChI=1S/C24H21ClF4N6O3/c25-14-2-3-18(16(7-14)24(27,28)29)34-15-8-17(26)19(31-10-15)11-33-22(37)23(5-6-38-12-23)35-21(36)13-1-4-20(30)32-9-13/h1-4,7-10,34H,5-6,11-12H2,(H2,30,32)(H,33,37)(H,35,36)/t23-/m0/s1
• InChIKey: LQIPXQXYYQVBGI-QHCPKHFHSA-N
• XLogP: 3.82
• TPSA: 131.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.92
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide?

The IUPAC name of 6-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide (CID 59496158) is 6-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide.

What is the SMILES notation for 6-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide?

The canonical SMILES for 6-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide is Nc1ccc(C(=O)N[C@@]2(C(=O)NCc3ncc(Nc4ccc(Cl)cc4C(F)(F)F)cc3F)CCOC2)cn1.

What is the InChIKey of 6-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide?

The InChIKey is LQIPXQXYYQVBGI-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H21ClF4N6O3/c25-14-2-3-18(16(7-14)24(27,28)29)34-15-8-17(26)19(31-10-15)11-33-22(37)23(5-6-38-12-23)35-21(36)13-1-4-20(30)32-9-13/h1-4,7-10,34H,5-6,11-12H2,(H2,30,32)(H,33,37)(H,35,36)/t23-/m0/s1.

What are the key properties of 6-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide?

6-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide has a molecular weight of 552.92 g/mol, XLogP of 3.82, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 59496158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).