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

C25H23ClF4N6O3 — CID 67541719

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

N-[3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-5-(methylamino)pyridine-3-carboxamide (PubChem CID 67541719) has the molecular formula C25H23ClF4N6O3 and a molecular weight of 566.94 g/mol. Its IUPAC name is N-[3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-5-(methylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-5-(methylamino)pyridine-3-carboxamide
• PubChem CID: 67541719
• Molecular Formula: C25H23ClF4N6O3
• Molecular Weight: 566.94 g/mol
• Exact Mass: 566.15
• IUPAC Name: N-[3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-5-(methylamino)pyridine-3-carboxamide
• SMILES: CNc1cncc(C(=O)NC2(C(=O)NCc3ncc(Nc4ccc(Cl)cc4C(F)(F)F)cc3F)CCOC2)c1
• InChI: InChI=1S/C25H23ClF4N6O3/c1-31-16-6-14(9-32-10-16)22(37)36-24(4-5-39-13-24)23(38)34-12-21-19(27)8-17(11-33-21)35-20-3-2-15(26)7-18(20)25(28,29)30/h2-3,6-11,31,35H,4-5,12-13H2,1H3,(H,34,38)(H,36,37)
• InChIKey: CVZOQCNNZVLLKK-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 117.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.94
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-5-(methylamino)pyridine-3-carboxamide (CID 67541719) is N-[3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-5-(methylamino)pyridine-3-carboxamide.

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

The canonical SMILES for N-[3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-5-(methylamino)pyridine-3-carboxamide is CNc1cncc(C(=O)NC2(C(=O)NCc3ncc(Nc4ccc(Cl)cc4C(F)(F)F)cc3F)CCOC2)c1.

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

The InChIKey is CVZOQCNNZVLLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF4N6O3/c1-31-16-6-14(9-32-10-16)22(37)36-24(4-5-39-13-24)23(38)34-12-21-19(27)8-17(11-33-21)35-20-3-2-15(26)7-18(20)25(28,29)30/h2-3,6-11,31,35H,4-5,12-13H2,1H3,(H,34,38)(H,36,37).

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

N-[3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-5-(methylamino)pyridine-3-carboxamide has a molecular weight of 566.94 g/mol, XLogP of 4.28, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-5-(methylamino)pyridine-3-carboxamide is sourced from PubChem (CID 67541719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).