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

C20H20ClF5N4O3 — CID 52917018

IUPAC4-[3-chloro-5-(difluoromethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one
SMILESO=C(c1nn2c(C(F)(F)F)cc(C(F)F)cc2c1Cl)N1CCN(C2CCC(O)CC2)C(=O)C1
InChIInChI=1S/C20H20ClF5N4O3/c21-16-13-7-10(18(22)23)8-14(20(24,25)26)30(13)27-17(16)19(33)28-5-6-29(15(32)9-28)11-1-3-12(31)4-2-11/h7-8,11-12,18,31H,1-6,9H2
InChIKeyAQRUQEMYWZQQLA-UHFFFAOYSA-N
MW494.85 g/mol
LogP3.53
Rot. Bonds3

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

4-[3-chloro-5-(difluoromethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one (PubChem CID 52917018) has the molecular formula C20H20ClF5N4O3 and a molecular weight of 494.85 g/mol. Its IUPAC name is 4-[3-chloro-5-(difluoromethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one.

Molecular Properties

Compound Name4-[3-chloro-5-(difluoromethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one
PubChem CID52917018
Molecular FormulaC20H20ClF5N4O3
Molecular Weight494.85 g/mol
Exact Mass494.11
IUPAC Name4-[3-chloro-5-(difluoromethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one
SMILESO=C(c1nn2c(C(F)(F)F)cc(C(F)F)cc2c1Cl)N1CCN(C2CCC(O)CC2)C(=O)C1
InChIInChI=1S/C20H20ClF5N4O3/c21-16-13-7-10(18(22)23)8-14(20(24,25)26)30(13)27-17(16)19(33)28-5-6-29(15(32)9-28)11-1-3-12(31)4-2-11/h7-8,11-12,18,31H,1-6,9H2
InChIKeyAQRUQEMYWZQQLA-UHFFFAOYSA-N
XLogP3.53
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.85
LogP ≤ 53.53
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-(difluoromethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one?
The IUPAC name of 4-[3-chloro-5-(difluoromethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one (CID 52917018) is 4-[3-chloro-5-(difluoromethyl)-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-(difluoromethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one?
The canonical SMILES for 4-[3-chloro-5-(difluoromethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one is O=C(c1nn2c(C(F)(F)F)cc(C(F)F)cc2c1Cl)N1CCN(C2CCC(O)CC2)C(=O)C1.
What is the InChIKey of 4-[3-chloro-5-(difluoromethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one?
The InChIKey is AQRUQEMYWZQQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF5N4O3/c21-16-13-7-10(18(22)23)8-14(20(24,25)26)30(13)27-17(16)19(33)28-5-6-29(15(32)9-28)11-1-3-12(31)4-2-11/h7-8,11-12,18,31H,1-6,9H2.
What are the key properties of 4-[3-chloro-5-(difluoromethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one?
4-[3-chloro-5-(difluoromethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one has a molecular weight of 494.85 g/mol, XLogP of 3.53, 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-(difluoromethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one is sourced from PubChem (CID 52917018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).