2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[4-(dimethylamino)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

C28H39F2N7O — CID 161499669

IUPAC2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[4-(dimethylamino)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCC(C)C1CCC(n2cc(CC(=O)c3cnn4ccc(N5CCC(N(C)C)CC5)nc34)c(C(F)F)n2)CC1
InChIInChI=1S/C28H39F2N7O/c1-18(2)19-5-7-22(8-6-19)37-17-20(26(33-37)27(29)30)15-24(38)23-16-31-36-14-11-25(32-28(23)36)35-12-9-21(10-13-35)34(3)4/h11,14,16-19,21-22,27H,5-10,12-13,15H2,1-4H3
InChIKeyWGRBTEUSHXLJJN-UHFFFAOYSA-N
MW527.66 g/mol
LogP5.21
Rot. Bonds8

About 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[4-(dimethylamino)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[4-(dimethylamino)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (PubChem CID 161499669) has the molecular formula C28H39F2N7O and a molecular weight of 527.66 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[4-(dimethylamino)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[4-(dimethylamino)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
PubChem CID161499669
Molecular FormulaC28H39F2N7O
Molecular Weight527.66 g/mol
Exact Mass527.32
IUPAC Name2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[4-(dimethylamino)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCC(C)C1CCC(n2cc(CC(=O)c3cnn4ccc(N5CCC(N(C)C)CC5)nc34)c(C(F)F)n2)CC1
InChIInChI=1S/C28H39F2N7O/c1-18(2)19-5-7-22(8-6-19)37-17-20(26(33-37)27(29)30)15-24(38)23-16-31-36-14-11-25(32-28(23)36)35-12-9-21(10-13-35)34(3)4/h11,14,16-19,21-22,27H,5-10,12-13,15H2,1-4H3
InChIKeyWGRBTEUSHXLJJN-UHFFFAOYSA-N
XLogP5.21
TPSA71.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[4-(dimethylamino)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone with MolForge

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Related Compounds

US11186582, Example 435
CID 118479732
[7-(Difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 16668552
US20240368194, Example 4
CID 172879066
[7-(Difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 16669969
(3-Methyl-1-propylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
CID 16671121
(2,4-Dimethylpyrimidin-5-yl)-[4-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
CID 46955671
(1-Ethyl-3-methylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
CID 92412666
(1-Ethyl-3,5-dimethylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
CID 95849267
(1-Ethyl-5-methylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
CID 110242505
(1,3-Dimethylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
CID 110242506
(1-Ethyl-3-methylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
CID 126468493
5-cyclopropyl-7-(difluoromethyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19575804

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[4-(dimethylamino)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The IUPAC name of 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[4-(dimethylamino)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (CID 161499669) is 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[4-(dimethylamino)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.
What is the SMILES notation for 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[4-(dimethylamino)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The canonical SMILES for 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[4-(dimethylamino)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is CC(C)C1CCC(n2cc(CC(=O)c3cnn4ccc(N5CCC(N(C)C)CC5)nc34)c(C(F)F)n2)CC1.
What is the InChIKey of 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[4-(dimethylamino)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The InChIKey is WGRBTEUSHXLJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F2N7O/c1-18(2)19-5-7-22(8-6-19)37-17-20(26(33-37)27(29)30)15-24(38)23-16-31-36-14-11-25(32-28(23)36)35-12-9-21(10-13-35)34(3)4/h11,14,16-19,21-22,27H,5-10,12-13,15H2,1-4H3.
What are the key properties of 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[4-(dimethylamino)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[4-(dimethylamino)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone has a molecular weight of 527.66 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-[4-(dimethylamino)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is sourced from PubChem (CID 161499669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).