(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-5-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C26H28F3N5O2S — CID 162764875

IUPAC(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-5-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(-c2cncs2)nc(N2CCOCC2)c1
InChIInChI=1S/C26H28F3N5O2S/c1-17-2-3-20(31-25(35)34-5-4-18(15-34)13-26(27,28)29)12-21(17)19-10-22(23-14-30-16-37-23)32-24(11-19)33-6-8-36-9-7-33/h2-3,10-12,14,16,18H,4-9,13,15H2,1H3,(H,31,35)/t18-/m0/s1
InChIKeyDQXNDRPUXNWLID-SFHVURJKSA-N
MW531.60 g/mol
LogP5.82
Rot. Bonds5

About (3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-5-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-5-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162764875) 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-5-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-5-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID162764875
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-5-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(-c2cncs2)nc(N2CCOCC2)c1
InChIInChI=1S/C26H28F3N5O2S/c1-17-2-3-20(31-25(35)34-5-4-18(15-34)13-26(27,28)29)12-21(17)19-10-22(23-14-30-16-37-23)32-24(11-19)33-6-8-36-9-7-33/h2-3,10-12,14,16,18H,4-9,13,15H2,1H3,(H,31,35)/t18-/m0/s1
InChIKeyDQXNDRPUXNWLID-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-5-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-[6-amino-5-(trifluoromethyl)pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-morpholin-4-ylbutanamide
CID 59251739
US11407737, Example 78
CID 162764690
US11407737, Example 36
CID 162764805
US11407737, Example 22
CID 162764953
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
N-(3-Methylphenyl)-5-(4-morpholinylmethyl)-4-(4-pyridinyl)-1,3-thiazol-2-amine
CID 44225117
US9315491, Mtr-0249
CID 87347624
US9434719, 428 as TFA salt
CID 90452083
US9434719, 392 as TFA salt
CID 90454341
US11407737, Example 46
CID 162764711

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-5-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-5-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162764875) is (3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-5-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-5-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-5-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(-c2cncs2)nc(N2CCOCC2)c1.
What is the InChIKey of (3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-5-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is DQXNDRPUXNWLID-SFHVURJKSA-N. The full InChI is InChI=1S/C26H28F3N5O2S/c1-17-2-3-20(31-25(35)34-5-4-18(15-34)13-26(27,28)29)12-21(17)19-10-22(23-14-30-16-37-23)32-24(11-19)33-6-8-36-9-7-33/h2-3,10-12,14,16,18H,4-9,13,15H2,1H3,(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-5-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-5-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-5-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).