(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C26H28F3N5O2S — CID 162764808

IUPAC(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(-c2cscn2)nc(N2CCOCC2)c1
InChIInChI=1S/C26H28F3N5O2S/c1-17-2-3-20(31-25(35)34-5-4-18(14-34)13-26(27,28)29)12-21(17)19-10-22(23-15-37-16-30-23)32-24(11-19)33-6-8-36-9-7-33/h2-3,10-12,15-16,18H,4-9,13-14H2,1H3,(H,31,35)/t18-/m0/s1
InChIKeyOKNPQDSZBFEYLZ-SFHVURJKSA-N
MW531.60 g/mol
LogP5.82
Rot. Bonds5

About (3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162764808) has the molecular formula C26H28F3N5O2S and a molecular weight of 531.60 g/mol. Its IUPAC name is (3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID162764808
Molecular FormulaC26H28F3N5O2S
Molecular Weight531.60 g/mol
Exact Mass531.19
IUPAC Name(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(-c2cscn2)nc(N2CCOCC2)c1
InChIInChI=1S/C26H28F3N5O2S/c1-17-2-3-20(31-25(35)34-5-4-18(14-34)13-26(27,28)29)12-21(17)19-10-22(23-15-37-16-30-23)32-24(11-19)33-6-8-36-9-7-33/h2-3,10-12,15-16,18H,4-9,13-14H2,1H3,(H,31,35)/t18-/m0/s1
InChIKeyOKNPQDSZBFEYLZ-SFHVURJKSA-N
XLogP5.82
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide with MolForge

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Related Compounds

5-(Morpholin-4-ylmethyl)-3-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 10476493
N-(6-methyl-2-pyridinyl)-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-2-amine
CID 89423221
N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
CID 86295457
N-(3-methylphenyl)-4-[3-(3-morpholin-4-ylprop-1-ynyl)-4-pyridinyl]-1,3-thiazol-2-amine
CID 56676342
N-(3-Methylphenyl)-5-[3-(4-morpholinyl)propyl]-4-(4-pyridinyl)-1,3-thiazol-2-amine
CID 44225113
US11407737, Example 16
CID 162764754
US11407737, Example 54
CID 162764874
US11407737, Example 15
CID 162764875
N-(3-methylphenyl)-4-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]-1,3-thiazol-2-amine
CID 56666788
N-(3-methylphenyl)-4-[3-(2-morpholin-4-ylethylamino)-4-pyridinyl]-1,3-thiazol-2-amine
CID 56662649
2-morpholino-N-(3-(2-(3-(4-(trifluoromethyl)phenyl)ureido)thiazol-4-yl)phenyl)acetamide
CID 157642110
2-(dimethylamino)ethyl N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octyl-3-(trifluoromethyl)phenyl]carbamate
CID 24896281

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162764808) is (3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(-c2cscn2)nc(N2CCOCC2)c1.
What is the InChIKey of (3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is OKNPQDSZBFEYLZ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H28F3N5O2S/c1-17-2-3-20(31-25(35)34-5-4-18(14-34)13-26(27,28)29)12-21(17)19-10-22(23-15-37-16-30-23)32-24(11-19)33-6-8-36-9-7-33/h2-3,10-12,15-16,18H,4-9,13-14H2,1H3,(H,31,35)/t18-/m0/s1.
What are the key properties of (3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 531.60 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).