(3R,4S)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid

C25H23ClF4N4O3S — CID 87861258

IUPAC(3R,4S)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)C[C@@H]1CN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)C[C@@H]1C(=O)O
InChIInChI=1S/C25H23ClF4N4O3S/c1-12(2)6-14-9-34(10-16(14)23(36)37)21-18(26)7-13(8-31-21)22(35)33-24-32-19(11-38-24)15-4-3-5-17(20(15)27)25(28,29)30/h3-5,7-8,11-12,14,16H,6,9-10H2,1-2H3,(H,36,37)(H,32,33,35)/t14-,16+/m1/s1
InChIKeyBMDBCUFPILAJDK-ZBFHGGJFSA-N
MW571.00 g/mol
LogP6.45
Rot. Bonds7

About (3R,4S)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid

(3R,4S)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid (PubChem CID 87861258) has the molecular formula C25H23ClF4N4O3S and a molecular weight of 571.00 g/mol. Its IUPAC name is (3R,4S)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid
PubChem CID87861258
Molecular FormulaC25H23ClF4N4O3S
Molecular Weight571.00 g/mol
Exact Mass570.11
IUPAC Name(3R,4S)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)C[C@@H]1CN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)C[C@@H]1C(=O)O
InChIInChI=1S/C25H23ClF4N4O3S/c1-12(2)6-14-9-34(10-16(14)23(36)37)21-18(26)7-13(8-31-21)22(35)33-24-32-19(11-38-24)15-4-3-5-17(20(15)27)25(28,29)30/h3-5,7-8,11-12,14,16H,6,9-10H2,1-2H3,(H,36,37)(H,32,33,35)/t14-,16+/m1/s1
InChIKeyBMDBCUFPILAJDK-ZBFHGGJFSA-N
XLogP6.45
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.00
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(3S,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 87862247
(3R,4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2,3-dihydro-1-benzofuran-2-yl)pyrrolidine-3-carboxylic acid
CID 87861191
5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyridine-3-carboxamide
CID 15950163
1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-hydroxypiperidine-4-carboxylic acid
CID 87861238
4-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 87861193
1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 15950162
(3R)-3-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]-4-methylpentanoic acid
CID 87861254
N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-iodobenzamide
CID 86232371
N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(3H-1,2,4-triazin-2-ylamino)benzamide
CID 87740028
3-[2,6-dichloro-4-[[4-[2-fluoro-3-(4-methoxyheptan-4-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 87679592
(E)-3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutoxymethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid
CID 23119138
(E)-3-[2,6-dichloro-4-[[4-[3-(cyclohexylmethoxy)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119373

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid (CID 87861258) is (3R,4S)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid is CC(C)C[C@@H]1CN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)C[C@@H]1C(=O)O.
What is the InChIKey of (3R,4S)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BMDBCUFPILAJDK-ZBFHGGJFSA-N. The full InChI is InChI=1S/C25H23ClF4N4O3S/c1-12(2)6-14-9-34(10-16(14)23(36)37)21-18(26)7-13(8-31-21)22(35)33-24-32-19(11-38-24)15-4-3-5-17(20(15)27)25(28,29)30/h3-5,7-8,11-12,14,16H,6,9-10H2,1-2H3,(H,36,37)(H,32,33,35)/t14-,16+/m1/s1.
What are the key properties of (3R,4S)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 571.00 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-(2-methylpropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 87861258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).