5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid;ethane

C28H27ClF3N3O2S — CID 156849474

IUPAC5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid;ethane
SMILESCC.CC(C)c1sc(Nc2ncc(Cc3ccccc3)cc2C(=O)O)nc1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H21ClF3N3O2S.C2H6/c1-14(2)22-21(17-8-9-20(27)19(12-17)26(28,29)30)32-25(36-22)33-23-18(24(34)35)11-16(13-31-23)10-15-6-4-3-5-7-15;1-2/h3-9,11-14H,10H2,1-2H3,(H,34,35)(H,31,32,33);1-2H3
InChIKeyCDUYFMPYDSQUHD-UHFFFAOYSA-N
MW562.06 g/mol
LogP9.06
Rot. Bonds7

About 5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid;ethane

5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid;ethane (PubChem CID 156849474) has the molecular formula C28H27ClF3N3O2S and a molecular weight of 562.06 g/mol. Its IUPAC name is 5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid;ethane.

Molecular Properties

Compound Name5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid;ethane
PubChem CID156849474
Molecular FormulaC28H27ClF3N3O2S
Molecular Weight562.06 g/mol
Exact Mass561.15
IUPAC Name5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid;ethane
SMILESCC.CC(C)c1sc(Nc2ncc(Cc3ccccc3)cc2C(=O)O)nc1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H21ClF3N3O2S.C2H6/c1-14(2)22-21(17-8-9-20(27)19(12-17)26(28,29)30)32-25(36-22)33-23-18(24(34)35)11-16(13-31-23)10-15-6-4-3-5-7-15;1-2/h3-9,11-14H,10H2,1-2H3,(H,34,35)(H,31,32,33);1-2H3
InChIKeyCDUYFMPYDSQUHD-UHFFFAOYSA-N
XLogP9.06
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.06
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-Chloro-5-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-3-carboxylic acid
CID 15949911
1-(3-Chloro-5-(4-(4-fluoro-3-(trifluoromethyl)phenyl)-5-methylthiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 46911717
1-(3-Chloro-5-(5-fluoro-4-(4-fluoro-3-isobutylphenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 46911718
1-(3-Chloro-5-(5-ethyl-4-(4-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 49798019
1-(3-Chloro-5-(4-(4-fluoro-3-(trifluoromethyl)phenyl)-5-propylthiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 49798020
1-(5-(4-(3-Butyl-4-fluorophenyl)-5-fluorothiazol-2-ylcarbamoyl)-3-chloropyridin-2-yl)piperidine-4-carboxylic acid
CID 49798117
2-[[4-[4-Chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid
CID 156848928
2-[[4-(2,4-Dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 156849156
2-[[5-(2-Methylpropyl)-4-naphthalen-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 156849239
2-[[4-[4-Chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
CID 156849327
5-Benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
CID 156849475
2-[[4-(3,4-Dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(3-fluorophenyl)pyridine-3-carboxylic acid
CID 156849628

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid;ethane?
The IUPAC name of 5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid;ethane (CID 156849474) is 5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid;ethane.
What is the SMILES notation for 5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid;ethane?
The canonical SMILES for 5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid;ethane is CC.CC(C)c1sc(Nc2ncc(Cc3ccccc3)cc2C(=O)O)nc1-c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid;ethane?
The InChIKey is CDUYFMPYDSQUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3O2S.C2H6/c1-14(2)22-21(17-8-9-20(27)19(12-17)26(28,29)30)32-25(36-22)33-23-18(24(34)35)11-16(13-31-23)10-15-6-4-3-5-7-15;1-2/h3-9,11-14H,10H2,1-2H3,(H,34,35)(H,31,32,33);1-2H3.
What are the key properties of 5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid;ethane?
5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid;ethane has a molecular weight of 562.06 g/mol, XLogP of 9.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid;ethane is sourced from PubChem (CID 156849474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).