(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxamide

C21H17ClF2N4O2S — CID 118323359

IUPAC(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1C(=O)c1csc(-c2cccnc2)n1
InChIInChI=1S/C21H17ClF2N4O2S/c22-15-5-1-3-12(18(15)24)9-26-19(29)17-7-14(23)10-28(17)21(30)16-11-31-20(27-16)13-4-2-6-25-8-13/h1-6,8,11,14,17H,7,9-10H2,(H,26,29)/t14-,17+/m1/s1
InChIKeyNQOYCSHKKAYRSP-PBHICJAKSA-N
MW462.91 g/mol
LogP3.87
Rot. Bonds5

About (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxamide

(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 118323359) has the molecular formula C21H17ClF2N4O2S and a molecular weight of 462.91 g/mol. Its IUPAC name is (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxamide
PubChem CID118323359
Molecular FormulaC21H17ClF2N4O2S
Molecular Weight462.91 g/mol
Exact Mass462.07
IUPAC Name(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1C(=O)c1csc(-c2cccnc2)n1
InChIInChI=1S/C21H17ClF2N4O2S/c22-15-5-1-3-12(18(15)24)9-26-19(29)17-7-14(23)10-28(17)21(30)16-11-31-20(27-16)13-4-2-6-25-8-13/h1-6,8,11,14,17H,7,9-10H2,(H,26,29)/t14-,17+/m1/s1
InChIKeyNQOYCSHKKAYRSP-PBHICJAKSA-N
XLogP3.87
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 51002052
2-(3-chlorophenyl)-4-methyl-5-[(2R)-1-[(1,3-thiazol-2-yl)carbonyl]pyrrolidin-2-yl]pyridine
CID 53380924
N4-benzyl-2-(3-pyridyl)-1,3-thiazole-4-carboxamide
CID 2824333
N-(2-chlorophenyl)-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 2824236
Pmid21757343C30
CID 56663548
N-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 59455638
N4-(4-chlorobenzyl)-2-(3-pyridyl)-1,3-thiazole-4-carboxamide
CID 2824334
N-(4-chlorophenyl)-2-(4-pyridinyl)-1,3-thiazole-4-carboxamide
CID 1483683
2-[(2,6-dichlorophenyl)methyl]-N-[6-(trifluoromethyl)pyridin-3-yl]-1,3-thiazole-4-carboxamide
CID 10048421
N-[2-({[(4-Chloro-1H-pyrrol-2-yl)carbonyl]amino}methyl)phenyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 53317106
5-(2-chloro-4-fluorophenyl)-N-[5-(hydroxyamino)-5-oxopentyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 71468275
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyridine-2-carboxamide
CID 84462506

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxamide (CID 118323359) is (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxamide is O=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@@H](F)CN1C(=O)c1csc(-c2cccnc2)n1.
What is the InChIKey of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is NQOYCSHKKAYRSP-PBHICJAKSA-N. The full InChI is InChI=1S/C21H17ClF2N4O2S/c22-15-5-1-3-12(18(15)24)9-26-19(29)17-7-14(23)10-28(17)21(30)16-11-31-20(27-16)13-4-2-6-25-8-13/h1-6,8,11,14,17H,7,9-10H2,(H,26,29)/t14-,17+/m1/s1.
What are the key properties of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxamide?
(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 462.91 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118323359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).