N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide

C27H34F3N5O4 — CID 162764900

About N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide

N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide (PubChem CID 162764900) has the molecular formula C27H34F3N5O4 and a molecular weight of 549.59 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide
• PubChem CID: 162764900
• Molecular Formula: C27H34F3N5O4
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.26
• IUPAC Name: N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide
• SMILES: Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C(=O)N(C)CCO)nc(N2CCOCC2)c1
• InChI: InChI=1S/C27H34F3N5O4/c1-18-3-4-21(31-26(38)35-6-5-19(17-35)16-27(28,29)30)15-22(18)20-13-23(25(37)33(2)7-10-36)32-24(14-20)34-8-11-39-12-9-34/h3-4,13-15,19,36H,5-12,16-17H2,1-2H3,(H,31,38)/t19-/m0/s1
• InChIKey: YGRDTYPIWRTKOO-IBGZPJMESA-N
• XLogP: 3.76
• TPSA: 98.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide?

The IUPAC name of N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide (CID 162764900) is N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide.

What is the SMILES notation for N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide?

The canonical SMILES for N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide is Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C(=O)N(C)CCO)nc(N2CCOCC2)c1.

What is the InChIKey of N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide?

The InChIKey is YGRDTYPIWRTKOO-IBGZPJMESA-N. The full InChI is InChI=1S/C27H34F3N5O4/c1-18-3-4-21(31-26(38)35-6-5-19(17-35)16-27(28,29)30)15-22(18)20-13-23(25(37)33(2)7-10-36)32-24(14-20)34-8-11-39-12-9-34/h3-4,13-15,19,36H,5-12,16-17H2,1-2H3,(H,31,38)/t19-/m0/s1.

What are the key properties of N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide?

N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide has a molecular weight of 549.59 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxyethyl)-N-methyl-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide is sourced from PubChem (CID 162764900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).