4-[3-chloro-5-(1,1-difluoroethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one

C21H22ClF5N4O3 — CID 52916938

IUPAC4-[3-chloro-5-(1,1-difluoroethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one
SMILESCC(F)(F)c1cc(C(F)(F)F)n2nc(C(=O)N3CCN(C4CCC(O)CC4)C(=O)C3)c(Cl)c2c1
InChIInChI=1S/C21H22ClF5N4O3/c1-20(23,24)11-8-14-17(22)18(28-31(14)15(9-11)21(25,26)27)19(34)29-6-7-30(16(33)10-29)12-2-4-13(32)5-3-12/h8-9,12-13,32H,2-7,10H2,1H3
InChIKeyVKGMRMVHHOBEGU-UHFFFAOYSA-N
MW508.88 g/mol
LogP3.71
Rot. Bonds3

About 4-[3-chloro-5-(1,1-difluoroethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one

4-[3-chloro-5-(1,1-difluoroethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one (PubChem CID 52916938) has the molecular formula C21H22ClF5N4O3 and a molecular weight of 508.88 g/mol. Its IUPAC name is 4-[3-chloro-5-(1,1-difluoroethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one.

Molecular Properties

Compound Name4-[3-chloro-5-(1,1-difluoroethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one
PubChem CID52916938
Molecular FormulaC21H22ClF5N4O3
Molecular Weight508.88 g/mol
Exact Mass508.13
IUPAC Name4-[3-chloro-5-(1,1-difluoroethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one
SMILESCC(F)(F)c1cc(C(F)(F)F)n2nc(C(=O)N3CCN(C4CCC(O)CC4)C(=O)C3)c(Cl)c2c1
InChIInChI=1S/C21H22ClF5N4O3/c1-20(23,24)11-8-14-17(22)18(28-31(14)15(9-11)21(25,26)27)19(34)29-6-7-30(16(33)10-29)12-2-4-13(32)5-3-12/h8-9,12-13,32H,2-7,10H2,1H3
InChIKeyVKGMRMVHHOBEGU-UHFFFAOYSA-N
XLogP3.71
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.88
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(1,1-difluoroethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one?
The IUPAC name of 4-[3-chloro-5-(1,1-difluoroethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one (CID 52916938) is 4-[3-chloro-5-(1,1-difluoroethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one.
What is the SMILES notation for 4-[3-chloro-5-(1,1-difluoroethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one?
The canonical SMILES for 4-[3-chloro-5-(1,1-difluoroethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one is CC(F)(F)c1cc(C(F)(F)F)n2nc(C(=O)N3CCN(C4CCC(O)CC4)C(=O)C3)c(Cl)c2c1.
What is the InChIKey of 4-[3-chloro-5-(1,1-difluoroethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one?
The InChIKey is VKGMRMVHHOBEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF5N4O3/c1-20(23,24)11-8-14-17(22)18(28-31(14)15(9-11)21(25,26)27)19(34)29-6-7-30(16(33)10-29)12-2-4-13(32)5-3-12/h8-9,12-13,32H,2-7,10H2,1H3.
What are the key properties of 4-[3-chloro-5-(1,1-difluoroethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one?
4-[3-chloro-5-(1,1-difluoroethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one has a molecular weight of 508.88 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(1,1-difluoroethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one is sourced from PubChem (CID 52916938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).