(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

C28H34F3N5O4 — CID 162764706

IUPAC(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
SMILESCc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C(=O)N2CC(C)(O)C2)nc(N2CCOCC2)c1
InChIInChI=1S/C28H34F3N5O4/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/h3-4,11-13,19,39H,5-10,14-17H2,1-2H3,(H,32,38)/t19-/m0/s1
InChIKeyJSPZREZXQOEPHV-IBGZPJMESA-N
MW561.61 g/mol
LogP3.91
Rot. Bonds5

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

(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 (PubChem CID 162764706) has the molecular formula C28H34F3N5O4 and a molecular weight of 561.61 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.

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
PubChem CID162764706
Molecular FormulaC28H34F3N5O4
Molecular Weight561.61 g/mol
Exact Mass561.26
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
SMILESCc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C(=O)N2CC(C)(O)C2)nc(N2CCOCC2)c1
InChIInChI=1S/C28H34F3N5O4/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/h3-4,11-13,19,39H,5-10,14-17H2,1-2H3,(H,32,38)/t19-/m0/s1
InChIKeyJSPZREZXQOEPHV-IBGZPJMESA-N
XLogP3.91
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.61
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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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?
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 (CID 162764706) 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.
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?
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 is Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C(=O)N2CC(C)(O)C2)nc(N2CCOCC2)c1.
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?
The InChIKey is JSPZREZXQOEPHV-IBGZPJMESA-N. The full InChI is InChI=1S/C28H34F3N5O4/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/h3-4,11-13,19,39H,5-10,14-17H2,1-2H3,(H,32,38)/t19-/m0/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?
(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 has a molecular weight of 561.61 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 162764706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).