(3S)-N-[5-(2-ethyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C25H30F4N4O2 — CID 162764770

IUPAC(3S)-N-[5-(2-ethyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCCc1cc(-c2cc(NC(=O)N3CC[C@@H](CC(F)(F)F)C3)c(F)cc2C)cc(N2CCOCC2)n1
InChIInChI=1S/C25H30F4N4O2/c1-3-19-11-18(12-23(30-19)32-6-8-35-9-7-32)20-13-22(21(26)10-16(20)2)31-24(34)33-5-4-17(15-33)14-25(27,28)29/h10-13,17H,3-9,14-15H2,1-2H3,(H,31,34)/t17-/m0/s1
InChIKeySKPYCOXAGREKBP-KRWDZBQOSA-N
MW494.53 g/mol
LogP5.40
Rot. Bonds5

About (3S)-N-[5-(2-ethyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3S)-N-[5-(2-ethyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162764770) has the molecular formula C25H30F4N4O2 and a molecular weight of 494.53 g/mol. Its IUPAC name is (3S)-N-[5-(2-ethyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[5-(2-ethyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID162764770
Molecular FormulaC25H30F4N4O2
Molecular Weight494.53 g/mol
Exact Mass494.23
IUPAC Name(3S)-N-[5-(2-ethyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCCc1cc(-c2cc(NC(=O)N3CC[C@@H](CC(F)(F)F)C3)c(F)cc2C)cc(N2CCOCC2)n1
InChIInChI=1S/C25H30F4N4O2/c1-3-19-11-18(12-23(30-19)32-6-8-35-9-7-32)20-13-22(21(26)10-16(20)2)31-24(34)33-5-4-17(15-33)14-25(27,28)29/h10-13,17H,3-9,14-15H2,1-2H3,(H,31,34)/t17-/m0/s1
InChIKeySKPYCOXAGREKBP-KRWDZBQOSA-N
XLogP5.40
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.53
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[5-(2-ethyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-(2-ethyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[5-(2-ethyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162764770) is (3S)-N-[5-(2-ethyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[5-(2-ethyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[5-(2-ethyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is CCc1cc(-c2cc(NC(=O)N3CC[C@@H](CC(F)(F)F)C3)c(F)cc2C)cc(N2CCOCC2)n1.
What is the InChIKey of (3S)-N-[5-(2-ethyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is SKPYCOXAGREKBP-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30F4N4O2/c1-3-19-11-18(12-23(30-19)32-6-8-35-9-7-32)20-13-22(21(26)10-16(20)2)31-24(34)33-5-4-17(15-33)14-25(27,28)29/h10-13,17H,3-9,14-15H2,1-2H3,(H,31,34)/t17-/m0/s1.
What are the key properties of (3S)-N-[5-(2-ethyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[5-(2-ethyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 494.53 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-(2-ethyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).