5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide

C26H25F4N5O2 — CID 167512267

About 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide

5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 167512267) has the molecular formula C26H25F4N5O2 and a molecular weight of 515.51 g/mol. Its IUPAC name is 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide
• PubChem CID: 167512267
• Molecular Formula: C26H25F4N5O2
• Molecular Weight: 515.51 g/mol
• Exact Mass: 515.19
• IUPAC Name: 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide
• SMILES: Cc1ccccc1Nc1ncc(C(=O)N[C@@H]2CCN(C)C2)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H25F4N5O2/c1-15-5-3-4-6-21(15)33-23-22(11-17(13-31-23)25(37)32-20-7-8-35(2)14-20)34-24(36)16-9-18(26(28,29)30)12-19(27)10-16/h3-6,9-13,20H,7-8,14H2,1-2H3,(H,31,33)(H,32,37)(H,34,36)/t20-/m1/s1
• InChIKey: CDSOJJFSZVBNRN-HXUWFJFHSA-N
• XLogP: 4.98
• TPSA: 86.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.51
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide?

The IUPAC name of 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide (CID 167512267) is 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide.

What is the SMILES notation for 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide?

The canonical SMILES for 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide is Cc1ccccc1Nc1ncc(C(=O)N[C@@H]2CCN(C)C2)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide?

The InChIKey is CDSOJJFSZVBNRN-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H25F4N5O2/c1-15-5-3-4-6-21(15)33-23-22(11-17(13-31-23)25(37)32-20-7-8-35(2)14-20)34-24(36)16-9-18(26(28,29)30)12-19(27)10-16/h3-6,9-13,20H,7-8,14H2,1-2H3,(H,31,33)(H,32,37)(H,34,36)/t20-/m1/s1.

What are the key properties of 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide?

5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 515.51 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 167512267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).