1-[5-(5-amino-3,3-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[2-(difluoromethyl)-5-methylpyrazol-3-yl]ethanone

C19H20F4N6O — CID 163268659

IUPAC1-[5-(5-amino-3,3-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[2-(difluoromethyl)-5-methylpyrazol-3-yl]ethanone
SMILESCc1cc(CC(=O)c2cnn3ccc(C4CC(N)CC(F)(F)C4)nc23)n(C(F)F)n1
InChIInChI=1S/C19H20F4N6O/c1-10-4-13(29(27-10)18(20)21)6-16(30)14-9-25-28-3-2-15(26-17(14)28)11-5-12(24)8-19(22,23)7-11/h2-4,9,11-12,18H,5-8,24H2,1H3
InChIKeyANXAVURWKIZWKB-UHFFFAOYSA-N
MW424.40 g/mol
LogP3.28
Rot. Bonds5

About 1-[5-(5-amino-3,3-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[2-(difluoromethyl)-5-methylpyrazol-3-yl]ethanone

1-[5-(5-amino-3,3-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[2-(difluoromethyl)-5-methylpyrazol-3-yl]ethanone (PubChem CID 163268659) has the molecular formula C19H20F4N6O and a molecular weight of 424.40 g/mol. Its IUPAC name is 1-[5-(5-amino-3,3-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[2-(difluoromethyl)-5-methylpyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(5-amino-3,3-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[2-(difluoromethyl)-5-methylpyrazol-3-yl]ethanone
PubChem CID163268659
Molecular FormulaC19H20F4N6O
Molecular Weight424.40 g/mol
Exact Mass424.16
IUPAC Name1-[5-(5-amino-3,3-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[2-(difluoromethyl)-5-methylpyrazol-3-yl]ethanone
SMILESCc1cc(CC(=O)c2cnn3ccc(C4CC(N)CC(F)(F)C4)nc23)n(C(F)F)n1
InChIInChI=1S/C19H20F4N6O/c1-10-4-13(29(27-10)18(20)21)6-16(30)14-9-25-28-3-2-15(26-17(14)28)11-5-12(24)8-19(22,23)7-11/h2-4,9,11-12,18H,5-8,24H2,1H3
InChIKeyANXAVURWKIZWKB-UHFFFAOYSA-N
XLogP3.28
TPSA91.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-cyclopropyl-7-(difluoromethyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1256693
5-[[(1R,2S)-2-Aminocyclohexyl]amino]-N-[1-methyl-3-(perfluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181632
US10329294, Example 220
CID 134272566
5-cyclopropyl-N-{3-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4771906
5-cyclopropyl-7-(difluoromethyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19575804
5-cyclopropyl-7-(difluoromethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4769751
N-(4-tert-butylcyclohexyl)-5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4770680
(6-Methylpyridin-3-yl)-[7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 20280458
4-(Cyclopent-3-en-1-ylamino)-2-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]pyrimidine-5-carboxamide
CID 24937685
N-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 57481047
3-(2-Propylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)-1,3,3a,7a-tetrahydroindol-2-one
CID 68402595
N-[1-(4,4-difluorocyclohexyl)ethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121327417

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-amino-3,3-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[2-(difluoromethyl)-5-methylpyrazol-3-yl]ethanone?
The IUPAC name of 1-[5-(5-amino-3,3-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[2-(difluoromethyl)-5-methylpyrazol-3-yl]ethanone (CID 163268659) is 1-[5-(5-amino-3,3-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[2-(difluoromethyl)-5-methylpyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(5-amino-3,3-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[2-(difluoromethyl)-5-methylpyrazol-3-yl]ethanone?
The canonical SMILES for 1-[5-(5-amino-3,3-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[2-(difluoromethyl)-5-methylpyrazol-3-yl]ethanone is Cc1cc(CC(=O)c2cnn3ccc(C4CC(N)CC(F)(F)C4)nc23)n(C(F)F)n1.
What is the InChIKey of 1-[5-(5-amino-3,3-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[2-(difluoromethyl)-5-methylpyrazol-3-yl]ethanone?
The InChIKey is ANXAVURWKIZWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N6O/c1-10-4-13(29(27-10)18(20)21)6-16(30)14-9-25-28-3-2-15(26-17(14)28)11-5-12(24)8-19(22,23)7-11/h2-4,9,11-12,18H,5-8,24H2,1H3.
What are the key properties of 1-[5-(5-amino-3,3-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[2-(difluoromethyl)-5-methylpyrazol-3-yl]ethanone?
1-[5-(5-amino-3,3-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[2-(difluoromethyl)-5-methylpyrazol-3-yl]ethanone has a molecular weight of 424.40 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-amino-3,3-difluorocyclohexyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[2-(difluoromethyl)-5-methylpyrazol-3-yl]ethanone is sourced from PubChem (CID 163268659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).