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

C25H22ClF4N5O3 — CID 59496509

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

N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-6-methylpyridine-3-carboxamide (PubChem CID 59496509) has the molecular formula C25H22ClF4N5O3 and a molecular weight of 551.93 g/mol. Its IUPAC name is N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-6-methylpyridine-3-carboxamide
• PubChem CID: 59496509
• Molecular Formula: C25H22ClF4N5O3
• Molecular Weight: 551.93 g/mol
• Exact Mass: 551.13
• IUPAC Name: N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-6-methylpyridine-3-carboxamide
• SMILES: Cc1ccc(C(=O)N[C@@]2(C(=O)NCc3ncc(Nc4ccc(Cl)cc4C(F)(F)F)cc3F)CCOC2)cn1
• InChI: InChI=1S/C25H22ClF4N5O3/c1-14-2-3-15(10-31-14)22(36)35-24(6-7-38-13-24)23(37)33-12-21-19(27)9-17(11-32-21)34-20-5-4-16(26)8-18(20)25(28,29)30/h2-5,8-11,34H,6-7,12-13H2,1H3,(H,33,37)(H,35,36)/t24-/m0/s1
• InChIKey: WMMONAUFLBHQRR-DEOSSOPVSA-N
• XLogP: 4.55
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.93
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-6-methylpyridine-3-carboxamide (CID 59496509) is N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-6-methylpyridine-3-carboxamide.

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

The canonical SMILES for N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-6-methylpyridine-3-carboxamide is Cc1ccc(C(=O)N[C@@]2(C(=O)NCc3ncc(Nc4ccc(Cl)cc4C(F)(F)F)cc3F)CCOC2)cn1.

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

The InChIKey is WMMONAUFLBHQRR-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H22ClF4N5O3/c1-14-2-3-15(10-31-14)22(36)35-24(6-7-38-13-24)23(37)33-12-21-19(27)9-17(11-32-21)34-20-5-4-16(26)8-18(20)25(28,29)30/h2-5,8-11,34H,6-7,12-13H2,1H3,(H,33,37)(H,35,36)/t24-/m0/s1.

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

N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 551.93 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 59496509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).