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

C27H34F3N5O4 — CID 162764962

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

N-[(2S)-1-hydroxypropan-2-yl]-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide (PubChem CID 162764962) has the molecular formula C27H34F3N5O4 and a molecular weight of 549.59 g/mol. Its IUPAC name is N-[(2S)-1-hydroxypropan-2-yl]-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-[(2S)-1-hydroxypropan-2-yl]-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide
• PubChem CID: 162764962
• Molecular Formula: C27H34F3N5O4
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.26
• IUPAC Name: N-[(2S)-1-hydroxypropan-2-yl]-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@@H](C)CO)nc(N2CCOCC2)c1
• InChI: InChI=1S/C27H34F3N5O4/c1-17-3-4-21(32-26(38)35-6-5-19(15-35)14-27(28,29)30)13-22(17)20-11-23(25(37)31-18(2)16-36)33-24(12-20)34-7-9-39-10-8-34/h3-4,11-13,18-19,36H,5-10,14-16H2,1-2H3,(H,31,37)(H,32,38)/t18-,19-/m0/s1
• InChIKey: ICDLBQPRYZSLHA-OALUTQOASA-N
• XLogP: 3.81
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• 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	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxypropan-2-yl]-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-[(2S)-1-hydroxypropan-2-yl]-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxamide (CID 162764962) is N-[(2S)-1-hydroxypropan-2-yl]-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-[(2S)-1-hydroxypropan-2-yl]-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-[(2S)-1-hydroxypropan-2-yl]-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@@H](C)CO)nc(N2CCOCC2)c1.

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

The InChIKey is ICDLBQPRYZSLHA-OALUTQOASA-N. The full InChI is InChI=1S/C27H34F3N5O4/c1-17-3-4-21(32-26(38)35-6-5-19(15-35)14-27(28,29)30)13-22(17)20-11-23(25(37)31-18(2)16-36)33-24(12-20)34-7-9-39-10-8-34/h3-4,11-13,18-19,36H,5-10,14-16H2,1-2H3,(H,31,37)(H,32,38)/t18-,19-/m0/s1.

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

N-[(2S)-1-hydroxypropan-2-yl]-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 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-hydroxypropan-2-yl]-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 162764962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).