4-[3-chloro-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-[(1S,2R,3S,5S)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]piperazin-2-one

C22H22ClF3N4O3 — CID 52917689

IUPAC4-[3-chloro-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-[(1S,2R,3S,5S)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]piperazin-2-one
SMILESO=C(c1nn2c(C(F)(F)F)cc(C3CC3)cc2c1Cl)N1CCN([C@H]2C[C@@H]3C[C@@H]3[C@H]2O)C(=O)C1
InChIInChI=1S/C22H22ClF3N4O3/c23-18-14-6-11(10-1-2-10)8-16(22(24,25)26)30(14)27-19(18)21(33)28-3-4-29(17(31)9-28)15-7-12-5-13(12)20(15)32/h6,8,10,12-13,15,20,32H,1-5,7,9H2/t12-,13-,15-,20+/m0/s1
InChIKeyMVIDQQZWMHRXFV-FCMVICDYSA-N
MW482.89 g/mol
LogP2.94
Rot. Bonds3

About 4-[3-chloro-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-[(1S,2R,3S,5S)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]piperazin-2-one

4-[3-chloro-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-[(1S,2R,3S,5S)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]piperazin-2-one (PubChem CID 52917689) has the molecular formula C22H22ClF3N4O3 and a molecular weight of 482.89 g/mol. Its IUPAC name is 4-[3-chloro-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-[(1S,2R,3S,5S)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]piperazin-2-one.

Molecular Properties

Compound Name4-[3-chloro-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-[(1S,2R,3S,5S)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]piperazin-2-one
PubChem CID52917689
Molecular FormulaC22H22ClF3N4O3
Molecular Weight482.89 g/mol
Exact Mass482.13
IUPAC Name4-[3-chloro-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-[(1S,2R,3S,5S)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]piperazin-2-one
SMILESO=C(c1nn2c(C(F)(F)F)cc(C3CC3)cc2c1Cl)N1CCN([C@H]2C[C@@H]3C[C@@H]3[C@H]2O)C(=O)C1
InChIInChI=1S/C22H22ClF3N4O3/c23-18-14-6-11(10-1-2-10)8-16(22(24,25)26)30(14)27-19(18)21(33)28-3-4-29(17(31)9-28)15-7-12-5-13(12)20(15)32/h6,8,10,12-13,15,20,32H,1-5,7,9H2/t12-,13-,15-,20+/m0/s1
InChIKeyMVIDQQZWMHRXFV-FCMVICDYSA-N
XLogP2.94
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.89
LogP ≤ 52.94
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-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-[(1S,2R,3S,5S)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]piperazin-2-one?
The IUPAC name of 4-[3-chloro-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-[(1S,2R,3S,5S)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]piperazin-2-one (CID 52917689) is 4-[3-chloro-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-[(1S,2R,3S,5S)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]piperazin-2-one.
What is the SMILES notation for 4-[3-chloro-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-[(1S,2R,3S,5S)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]piperazin-2-one?
The canonical SMILES for 4-[3-chloro-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-[(1S,2R,3S,5S)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]piperazin-2-one is O=C(c1nn2c(C(F)(F)F)cc(C3CC3)cc2c1Cl)N1CCN([C@H]2C[C@@H]3C[C@@H]3[C@H]2O)C(=O)C1.
What is the InChIKey of 4-[3-chloro-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-[(1S,2R,3S,5S)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]piperazin-2-one?
The InChIKey is MVIDQQZWMHRXFV-FCMVICDYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O3/c23-18-14-6-11(10-1-2-10)8-16(22(24,25)26)30(14)27-19(18)21(33)28-3-4-29(17(31)9-28)15-7-12-5-13(12)20(15)32/h6,8,10,12-13,15,20,32H,1-5,7,9H2/t12-,13-,15-,20+/m0/s1.
What are the key properties of 4-[3-chloro-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-[(1S,2R,3S,5S)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]piperazin-2-one?
4-[3-chloro-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-[(1S,2R,3S,5S)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]piperazin-2-one has a molecular weight of 482.89 g/mol, XLogP of 2.94, 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-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carbonyl]-1-[(1S,2R,3S,5S)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]piperazin-2-one is sourced from PubChem (CID 52917689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).