5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyridine-3-carboxamide

C25H24ClF4N5OS — CID 15950163

IUPAC5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyridine-3-carboxamide
SMILESO=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(N2CCC(N3CCCC3)CC2)c(Cl)c1
InChIInChI=1S/C25H24ClF4N5OS/c26-19-12-15(13-31-22(19)35-10-6-16(7-11-35)34-8-1-2-9-34)23(36)33-24-32-20(14-37-24)17-4-3-5-18(21(17)27)25(28,29)30/h3-5,12-14,16H,1-2,6-11H2,(H,32,33,36)
InChIKeyVMTJPBSCGMCERK-UHFFFAOYSA-N
MW554.01 g/mol
LogP6.33
Rot. Bonds5

About 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyridine-3-carboxamide

5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyridine-3-carboxamide (PubChem CID 15950163) has the molecular formula C25H24ClF4N5OS and a molecular weight of 554.01 g/mol. Its IUPAC name is 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyridine-3-carboxamide
PubChem CID15950163
Molecular FormulaC25H24ClF4N5OS
Molecular Weight554.01 g/mol
Exact Mass553.13
IUPAC Name5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyridine-3-carboxamide
SMILESO=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(N2CCC(N3CCCC3)CC2)c(Cl)c1
InChIInChI=1S/C25H24ClF4N5OS/c26-19-12-15(13-31-22(19)35-10-6-16(7-11-35)34-8-1-2-9-34)23(36)33-24-32-20(14-37-24)17-4-3-5-18(21(17)27)25(28,29)30/h3-5,12-14,16H,1-2,6-11H2,(H,32,33,36)
InChIKeyVMTJPBSCGMCERK-UHFFFAOYSA-N
XLogP6.33
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.01
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 15950162
(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,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
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
(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
(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-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide
CID 44548186
ethyl 1-[3-chloro-5-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
CID 15949270
N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(3H-1,2,4-triazin-2-ylamino)benzamide
CID 87740028
2,6-dichloro-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]benzamide
CID 35523547

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of 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) is 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyridine-3-carboxamide is O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(N2CCC(N3CCCC3)CC2)c(Cl)c1.
What is the InChIKey of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyridine-3-carboxamide?
The InChIKey is VMTJPBSCGMCERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF4N5OS/c26-19-12-15(13-31-22(19)35-10-6-16(7-11-35)34-8-1-2-9-34)23(36)33-24-32-20(14-37-24)17-4-3-5-18(21(17)27)25(28,29)30/h3-5,12-14,16H,1-2,6-11H2,(H,32,33,36).
What are the key properties of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyridine-3-carboxamide?
5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyridine-3-carboxamide has a molecular weight of 554.01 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 15950163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).