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

C27H33F3N4O3 — CID 162764820

IUPAC(3S)-N-[3-[2-[2-(hydroxymethyl)cyclopropyl]-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(C2CC2CO)nc(N2CCOCC2)c1
InChIInChI=1S/C27H33F3N4O3/c1-17-2-3-21(31-26(36)34-5-4-18(15-34)14-27(28,29)30)13-22(17)19-11-24(23-10-20(23)16-35)32-25(12-19)33-6-8-37-9-7-33/h2-3,11-13,18,20,23,35H,4-10,14-16H2,1H3,(H,31,36)/t18-,20?,23?/m0/s1
InChIKeySKJYLFHVZINBHA-QRGRWYIGSA-N
MW518.58 g/mol
LogP4.80
Rot. Bonds6

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

(3S)-N-[3-[2-[2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162764820) has the molecular formula C27H33F3N4O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is (3S)-N-[3-[2-[2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-[2-[2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID162764820
Molecular FormulaC27H33F3N4O3
Molecular Weight518.58 g/mol
Exact Mass518.25
IUPAC Name(3S)-N-[3-[2-[2-(hydroxymethyl)cyclopropyl]-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(C2CC2CO)nc(N2CCOCC2)c1
InChIInChI=1S/C27H33F3N4O3/c1-17-2-3-21(31-26(36)34-5-4-18(15-34)14-27(28,29)30)13-22(17)19-11-24(23-10-20(23)16-35)32-25(12-19)33-6-8-37-9-7-33/h2-3,11-13,18,20,23,35H,4-10,14-16H2,1H3,(H,31,36)/t18-,20?,23?/m0/s1
InChIKeySKJYLFHVZINBHA-QRGRWYIGSA-N
XLogP4.80
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[3-[2-[2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-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-[3-[2-[2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[3-[2-[2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162764820) is (3S)-N-[3-[2-[2-(hydroxymethyl)cyclopropyl]-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-[2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[3-[2-[2-(hydroxymethyl)cyclopropyl]-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(C2CC2CO)nc(N2CCOCC2)c1.
What is the InChIKey of (3S)-N-[3-[2-[2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is SKJYLFHVZINBHA-QRGRWYIGSA-N. The full InChI is InChI=1S/C27H33F3N4O3/c1-17-2-3-21(31-26(36)34-5-4-18(15-34)14-27(28,29)30)13-22(17)19-11-24(23-10-20(23)16-35)32-25(12-19)33-6-8-37-9-7-33/h2-3,11-13,18,20,23,35H,4-10,14-16H2,1H3,(H,31,36)/t18-,20?,23?/m0/s1.
What are the key properties of (3S)-N-[3-[2-[2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[3-[2-[2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 518.58 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[2-[2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).