(3S)-N-[3-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-methylazetidin-3-ol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid;hydrochloride

C56H71ClF6N10O9 — CID 167638363

About (3S)-N-[3-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-methylazetidin-3-ol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid;hydrochloride

(3S)-N-[3-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-methylazetidin-3-ol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid;hydrochloride (PubChem CID 167638363) has the molecular formula C56H71ClF6N10O9 and a molecular weight of 1177.69 g/mol. Its IUPAC name is (3S)-N-[3-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-methylazetidin-3-ol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (3S)-N-[3-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-methylazetidin-3-ol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid;hydrochloride
• PubChem CID: 167638363
• Molecular Formula: C56H71ClF6N10O9
• Molecular Weight: 1177.69 g/mol
• Exact Mass: 1176.50
• IUPAC Name: (3S)-N-[3-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-methylazetidin-3-ol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid;hydrochloride
• SMILES: CC1(O)CNC1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C(=O)N2CC(C)(O)C2)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C(=O)O)nc(N2CCOCC2)c1.Cl
• InChI: InChI=1S/C28H34F3N5O4.C24H27F3N4O4.C4H9NO.ClH/c1-18-3-4-21(32-26(38)35-6-5-19(15-35)14-28(29,30)31)13-22(18)20-11-23(25(37)36-16-27(2,39)17-36)33-24(12-20)34-7-9-40-10-8-34;1-15-2-3-18(28-23(34)31-5-4-16(14-31)13-24(25,26)27)12-19(15)17-10-20(22(32)33)29-21(11-17)30-6-8-35-9-7-30;1-4(6)2-5-3-4;/h3-4,11-13,19,39H,5-10,14-17H2,1-2H3,(H,32,38);2-3,10-12,16H,4-9,13-14H2,1H3,(H,28,34)(H,32,33);5-6H,2-3H2,1H3;1H/t19-;16-;;/m00../s1
• InChIKey: RGHRVNYFIAJRDB-BMZCNWFTSA-N
• XLogP: 8.07
• TPSA: 225.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1177.69
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-methylazetidin-3-ol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid;hydrochloride?

The IUPAC name of (3S)-N-[3-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-methylazetidin-3-ol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid;hydrochloride (CID 167638363) is (3S)-N-[3-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-methylazetidin-3-ol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid;hydrochloride.

What is the SMILES notation for (3S)-N-[3-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-methylazetidin-3-ol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid;hydrochloride?

The canonical SMILES for (3S)-N-[3-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-methylazetidin-3-ol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid;hydrochloride is CC1(O)CNC1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C(=O)N2CC(C)(O)C2)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C(=O)O)nc(N2CCOCC2)c1.Cl.

What is the InChIKey of (3S)-N-[3-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-methylazetidin-3-ol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid;hydrochloride?

The InChIKey is RGHRVNYFIAJRDB-BMZCNWFTSA-N. The full InChI is InChI=1S/C28H34F3N5O4.C24H27F3N4O4.C4H9NO.ClH/c1-18-3-4-21(32-26(38)35-6-5-19(15-35)14-28(29,30)31)13-22(18)20-11-23(25(37)36-16-27(2,39)17-36)33-24(12-20)34-7-9-40-10-8-34;1-15-2-3-18(28-23(34)31-5-4-16(14-31)13-24(25,26)27)12-19(15)17-10-20(22(32)33)29-21(11-17)30-6-8-35-9-7-30;1-4(6)2-5-3-4;/h3-4,11-13,19,39H,5-10,14-17H2,1-2H3,(H,32,38);2-3,10-12,16H,4-9,13-14H2,1H3,(H,28,34)(H,32,33);5-6H,2-3H2,1H3;1H/t19-;16-;;/m00../s1.

What are the key properties of (3S)-N-[3-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-methylazetidin-3-ol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid;hydrochloride?

(3S)-N-[3-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-methylazetidin-3-ol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid;hydrochloride has a molecular weight of 1177.69 g/mol, XLogP of 8.07, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-[2-(3-hydroxy-3-methylazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-methylazetidin-3-ol;4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 167638363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).