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

C26H35F2N7O — CID 159663480

IUPAC2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCC(C)C1CCC(n2cc(CC(=O)c3cnn4ccc(N5CCN(C)CC5)nc34)c(C(F)F)n2)CC1
InChIInChI=1S/C26H35F2N7O/c1-17(2)18-4-6-20(7-5-18)35-16-19(24(31-35)25(27)28)14-22(36)21-15-29-34-9-8-23(30-26(21)34)33-12-10-32(3)11-13-33/h8-9,15-18,20,25H,4-7,10-14H2,1-3H3
InChIKeyMTCMIOCVFVRIJG-UHFFFAOYSA-N
MW499.61 g/mol
LogP4.43
Rot. Bonds7

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

2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (PubChem CID 159663480) has the molecular formula C26H35F2N7O and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(4-methylpiperazin-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-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
PubChem CID159663480
Molecular FormulaC26H35F2N7O
Molecular Weight499.61 g/mol
Exact Mass499.29
IUPAC Name2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCC(C)C1CCC(n2cc(CC(=O)c3cnn4ccc(N5CCN(C)CC5)nc34)c(C(F)F)n2)CC1
InChIInChI=1S/C26H35F2N7O/c1-17(2)18-4-6-20(7-5-18)35-16-19(24(31-35)25(27)28)14-22(36)21-15-29-34-9-8-23(30-26(21)34)33-12-10-32(3)11-13-33/h8-9,15-18,20,25H,4-7,10-14H2,1-3H3
InChIKeyMTCMIOCVFVRIJG-UHFFFAOYSA-N
XLogP4.43
TPSA71.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-(difluoromethyl)-3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 2945472
[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 3
CID 172879065
3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 19579440
[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
(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)pyrazolo[1,5-a]pyrimidin-3-yl][4-(pyrimidin-2-yl)piperazin-1-yl]methanone
CID 4767760

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(4-methylpiperazin-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-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (CID 159663480) is 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is CC(C)C1CCC(n2cc(CC(=O)c3cnn4ccc(N5CCN(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-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The InChIKey is MTCMIOCVFVRIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2N7O/c1-17(2)18-4-6-20(7-5-18)35-16-19(24(31-35)25(27)28)14-22(36)21-15-29-34-9-8-23(30-26(21)34)33-12-10-32(3)11-13-33/h8-9,15-18,20,25H,4-7,10-14H2,1-3H3.
What are the key properties of 2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
2-[3-(difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone has a molecular weight of 499.61 g/mol, XLogP of 4.43, 7 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-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is sourced from PubChem (CID 159663480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).