(3S)-N-[3-[2-(3-hydroxyazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C27H32F3N5O4 — CID 162764846

IUPAC(3S)-N-[3-[2-(3-hydroxyazetidine-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(O)C2)nc(N2CCOCC2)c1
InChIInChI=1S/C27H32F3N5O4/c1-17-2-3-20(31-26(38)34-5-4-18(14-34)13-27(28,29)30)12-22(17)19-10-23(25(37)35-15-21(36)16-35)32-24(11-19)33-6-8-39-9-7-33/h2-3,10-12,18,21,36H,4-9,13-16H2,1H3,(H,31,38)/t18-/m0/s1
InChIKeyGBVMVXLDSUPOAT-SFHVURJKSA-N
MW547.58 g/mol
LogP3.52
Rot. Bonds5

About (3S)-N-[3-[2-(3-hydroxyazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3S)-N-[3-[2-(3-hydroxyazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162764846) has the molecular formula C27H32F3N5O4 and a molecular weight of 547.58 g/mol. Its IUPAC name is (3S)-N-[3-[2-(3-hydroxyazetidine-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-hydroxyazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID162764846
Molecular FormulaC27H32F3N5O4
Molecular Weight547.58 g/mol
Exact Mass547.24
IUPAC Name(3S)-N-[3-[2-(3-hydroxyazetidine-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(O)C2)nc(N2CCOCC2)c1
InChIInChI=1S/C27H32F3N5O4/c1-17-2-3-20(31-26(38)34-5-4-18(14-34)13-27(28,29)30)12-22(17)19-10-23(25(37)35-15-21(36)16-35)32-24(11-19)33-6-8-39-9-7-33/h2-3,10-12,18,21,36H,4-9,13-16H2,1H3,(H,31,38)/t18-/m0/s1
InChIKeyGBVMVXLDSUPOAT-SFHVURJKSA-N
XLogP3.52
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.58
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[3-[2-(3-hydroxyazetidine-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-hydroxyazetidine-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-hydroxyazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162764846) is (3S)-N-[3-[2-(3-hydroxyazetidine-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-hydroxyazetidine-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-hydroxyazetidine-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(O)C2)nc(N2CCOCC2)c1.
What is the InChIKey of (3S)-N-[3-[2-(3-hydroxyazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is GBVMVXLDSUPOAT-SFHVURJKSA-N. The full InChI is InChI=1S/C27H32F3N5O4/c1-17-2-3-20(31-26(38)34-5-4-18(14-34)13-27(28,29)30)12-22(17)19-10-23(25(37)35-15-21(36)16-35)32-24(11-19)33-6-8-39-9-7-33/h2-3,10-12,18,21,36H,4-9,13-16H2,1H3,(H,31,38)/t18-/m0/s1.
What are the key properties of (3S)-N-[3-[2-(3-hydroxyazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[3-[2-(3-hydroxyazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 547.58 g/mol, XLogP of 3.52, 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-hydroxyazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).