5-chloro-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4-oxo-1H-pyridine-3-carboxamide

C21H20ClF3N6O3S — CID 67607949

IUPAC5-chloro-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4-oxo-1H-pyridine-3-carboxamide
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(NC(=O)c3c[nH]cc(Cl)c3=O)cs2)CC1
InChIInChI=1S/C21H20ClF3N6O3S/c1-11-6-15(21(23,24)25)29-31(11)9-17(32)30-4-2-12(3-5-30)20-28-16(10-35-20)27-19(34)13-7-26-8-14(22)18(13)33/h6-8,10,12H,2-5,9H2,1H3,(H,26,33)(H,27,34)
InChIKeyHDQBOQJNZIIGKK-UHFFFAOYSA-N
MW528.94 g/mol
LogP3.67
Rot. Bonds5

About 5-chloro-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4-oxo-1H-pyridine-3-carboxamide

5-chloro-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4-oxo-1H-pyridine-3-carboxamide (PubChem CID 67607949) has the molecular formula C21H20ClF3N6O3S and a molecular weight of 528.94 g/mol. Its IUPAC name is 5-chloro-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4-oxo-1H-pyridine-3-carboxamide
PubChem CID67607949
Molecular FormulaC21H20ClF3N6O3S
Molecular Weight528.94 g/mol
Exact Mass528.10
IUPAC Name5-chloro-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4-oxo-1H-pyridine-3-carboxamide
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(NC(=O)c3c[nH]cc(Cl)c3=O)cs2)CC1
InChIInChI=1S/C21H20ClF3N6O3S/c1-11-6-15(21(23,24)25)29-31(11)9-17(32)30-4-2-12(3-5-30)20-28-16(10-35-20)27-19(34)13-7-26-8-14(22)18(13)33/h6-8,10,12H,2-5,9H2,1H3,(H,26,33)(H,27,34)
InChIKeyHDQBOQJNZIIGKK-UHFFFAOYSA-N
XLogP3.67
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.94
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4-oxo-1H-pyridine-3-carboxamide (CID 67607949) is 5-chloro-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4-oxo-1H-pyridine-3-carboxamide is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(NC(=O)c3c[nH]cc(Cl)c3=O)cs2)CC1.
What is the InChIKey of 5-chloro-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4-oxo-1H-pyridine-3-carboxamide?
The InChIKey is HDQBOQJNZIIGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N6O3S/c1-11-6-15(21(23,24)25)29-31(11)9-17(32)30-4-2-12(3-5-30)20-28-16(10-35-20)27-19(34)13-7-26-8-14(22)18(13)33/h6-8,10,12H,2-5,9H2,1H3,(H,26,33)(H,27,34).
What are the key properties of 5-chloro-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4-oxo-1H-pyridine-3-carboxamide?
5-chloro-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4-oxo-1H-pyridine-3-carboxamide has a molecular weight of 528.94 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-4-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 67607949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).