1-(4,4-difluorocyclohexyl)-2-[6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-yl]ethanone

C25H27F3N4O — CID 147005207

IUPAC1-(4,4-difluorocyclohexyl)-2-[6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-yl]ethanone
SMILESO=C(Cc1cc2cc(-c3cnn4c3CN(CCF)CC4)ccc2cn1)C1CCC(F)(F)CC1
InChIInChI=1S/C25H27F3N4O/c26-7-8-31-9-10-32-23(16-31)22(15-30-32)18-1-2-19-14-29-21(12-20(19)11-18)13-24(33)17-3-5-25(27,28)6-4-17/h1-2,11-12,14-15,17H,3-10,13,16H2
InChIKeyASUQXXJTZOTYAO-UHFFFAOYSA-N
MW456.51 g/mol
LogP4.82
Rot. Bonds6

About 1-(4,4-difluorocyclohexyl)-2-[6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-yl]ethanone

1-(4,4-difluorocyclohexyl)-2-[6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-yl]ethanone (PubChem CID 147005207) has the molecular formula C25H27F3N4O and a molecular weight of 456.51 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-2-[6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-2-[6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-yl]ethanone
PubChem CID147005207
Molecular FormulaC25H27F3N4O
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC Name1-(4,4-difluorocyclohexyl)-2-[6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-yl]ethanone
SMILESO=C(Cc1cc2cc(-c3cnn4c3CN(CCF)CC4)ccc2cn1)C1CCC(F)(F)CC1
InChIInChI=1S/C25H27F3N4O/c26-7-8-31-9-10-32-23(16-31)22(15-30-32)18-1-2-19-14-29-21(12-20(19)11-18)13-24(33)17-3-5-25(27,28)6-4-17/h1-2,11-12,14-15,17H,3-10,13,16H2
InChIKeyASUQXXJTZOTYAO-UHFFFAOYSA-N
XLogP4.82
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4,4-difluorocyclohexyl)-2-[6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-yl]ethanone with MolForge

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Related Compounds

US11597728, Example 251
CID 168058606
10-(Dimethylamino)-14-[2-(dimethylamino)ethyl]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
CID 71569531
4-ethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyridin-6-ylethynyl)benzamide
CID 137651685
6-(Difluoromethyl)-4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline
CID 155536704
1-[4-[4-(1-Methylindazol-6-yl)piperazin-1-yl]isoquinolin-6-yl]ethanone
CID 155562077
4,4-difluoro-N-[6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 132055466
4,4-difluoro-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 132056025
US11597728, Example 99
CID 157222033
US11597728, Example 100
CID 168058531
1-[2-(4-pyridyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-2-[3-(trifluoromethyl)phenyl]-1-ethanone
CID 53165125
1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 134229125
5-[[6-[2,4-Bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2,3-difluorophenyl)pyrrolo[3,2-c]pyridine
CID 25189850

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-2-[6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-yl]ethanone?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-2-[6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-yl]ethanone (CID 147005207) is 1-(4,4-difluorocyclohexyl)-2-[6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-2-[6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-2-[6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-yl]ethanone is O=C(Cc1cc2cc(-c3cnn4c3CN(CCF)CC4)ccc2cn1)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-2-[6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-yl]ethanone?
The InChIKey is ASUQXXJTZOTYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O/c26-7-8-31-9-10-32-23(16-31)22(15-30-32)18-1-2-19-14-29-21(12-20(19)11-18)13-24(33)17-3-5-25(27,28)6-4-17/h1-2,11-12,14-15,17H,3-10,13,16H2.
What are the key properties of 1-(4,4-difluorocyclohexyl)-2-[6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-yl]ethanone?
1-(4,4-difluorocyclohexyl)-2-[6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-yl]ethanone has a molecular weight of 456.51 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-2-[6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-yl]ethanone is sourced from PubChem (CID 147005207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).