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

C22H22ClF5N4O3 — CID 52916937

IUPAC4-[3-chloro-5-(2,2-difluorocyclopropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one
SMILESO=C(c1nn2c(C(F)(F)F)cc(C3CC3(F)F)cc2c1Cl)N1CCN(C2CCC(O)CC2)C(=O)C1
InChIInChI=1S/C22H22ClF5N4O3/c23-18-15-7-11(14-9-21(14,24)25)8-16(22(26,27)28)32(15)29-19(18)20(35)30-5-6-31(17(34)10-30)12-1-3-13(33)4-2-12/h7-8,12-14,33H,1-6,9-10H2
InChIKeyRHRHCKCAASSNHT-UHFFFAOYSA-N
MW520.89 g/mol
LogP3.72
Rot. Bonds3

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

4-[3-chloro-5-(2,2-difluorocyclopropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one (PubChem CID 52916937) has the molecular formula C22H22ClF5N4O3 and a molecular weight of 520.89 g/mol. Its IUPAC name is 4-[3-chloro-5-(2,2-difluorocyclopropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one.

Molecular Properties

Compound Name4-[3-chloro-5-(2,2-difluorocyclopropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one
PubChem CID52916937
Molecular FormulaC22H22ClF5N4O3
Molecular Weight520.89 g/mol
Exact Mass520.13
IUPAC Name4-[3-chloro-5-(2,2-difluorocyclopropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one
SMILESO=C(c1nn2c(C(F)(F)F)cc(C3CC3(F)F)cc2c1Cl)N1CCN(C2CCC(O)CC2)C(=O)C1
InChIInChI=1S/C22H22ClF5N4O3/c23-18-15-7-11(14-9-21(14,24)25)8-16(22(26,27)28)32(15)29-19(18)20(35)30-5-6-31(17(34)10-30)12-1-3-13(33)4-2-12/h7-8,12-14,33H,1-6,9-10H2
InChIKeyRHRHCKCAASSNHT-UHFFFAOYSA-N
XLogP3.72
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.89
LogP ≤ 53.72
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-(2,2-difluorocyclopropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one?
The IUPAC name of 4-[3-chloro-5-(2,2-difluorocyclopropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one (CID 52916937) is 4-[3-chloro-5-(2,2-difluorocyclopropyl)-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-(2,2-difluorocyclopropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one?
The canonical SMILES for 4-[3-chloro-5-(2,2-difluorocyclopropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one is O=C(c1nn2c(C(F)(F)F)cc(C3CC3(F)F)cc2c1Cl)N1CCN(C2CCC(O)CC2)C(=O)C1.
What is the InChIKey of 4-[3-chloro-5-(2,2-difluorocyclopropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one?
The InChIKey is RHRHCKCAASSNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF5N4O3/c23-18-15-7-11(14-9-21(14,24)25)8-16(22(26,27)28)32(15)29-19(18)20(35)30-5-6-31(17(34)10-30)12-1-3-13(33)4-2-12/h7-8,12-14,33H,1-6,9-10H2.
What are the key properties of 4-[3-chloro-5-(2,2-difluorocyclopropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one?
4-[3-chloro-5-(2,2-difluorocyclopropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one has a molecular weight of 520.89 g/mol, XLogP of 3.72, 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-(2,2-difluorocyclopropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-(4-hydroxycyclohexyl)piperazin-2-one is sourced from PubChem (CID 52916937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).