1-[[3-[3-(2,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[2.1.1]hexanyl]methyl]pyrazolo[4,5-b]pyridine-5-carbonitrile

C25H22F2N6O — CID 163576659

IUPAC1-[[3-[3-(2,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[2.1.1]hexanyl]methyl]pyrazolo[4,5-b]pyridine-5-carbonitrile
SMILESCc1cc(F)c(C2CC=NN2C(=O)C2CC3(Cn4ncc5nc(C#N)ccc54)CC2C3)cc1F
InChIInChI=1S/C25H22F2N6O/c1-14-6-20(27)17(7-19(14)26)22-4-5-29-33(22)24(34)18-10-25(8-15(18)9-25)13-32-23-3-2-16(11-28)31-21(23)12-30-32/h2-3,5-7,12,15,18,22H,4,8-10,13H2,1H3
InChIKeyGEBWQNYAOBXRJU-UHFFFAOYSA-N
MW460.49 g/mol
LogP4.27
Rot. Bonds4

About 1-[[3-[3-(2,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[2.1.1]hexanyl]methyl]pyrazolo[4,5-b]pyridine-5-carbonitrile

1-[[3-[3-(2,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[2.1.1]hexanyl]methyl]pyrazolo[4,5-b]pyridine-5-carbonitrile (PubChem CID 163576659) has the molecular formula C25H22F2N6O and a molecular weight of 460.49 g/mol. Its IUPAC name is 1-[[3-[3-(2,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[2.1.1]hexanyl]methyl]pyrazolo[4,5-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name1-[[3-[3-(2,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[2.1.1]hexanyl]methyl]pyrazolo[4,5-b]pyridine-5-carbonitrile
PubChem CID163576659
Molecular FormulaC25H22F2N6O
Molecular Weight460.49 g/mol
Exact Mass460.18
IUPAC Name1-[[3-[3-(2,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[2.1.1]hexanyl]methyl]pyrazolo[4,5-b]pyridine-5-carbonitrile
SMILESCc1cc(F)c(C2CC=NN2C(=O)C2CC3(Cn4ncc5nc(C#N)ccc54)CC2C3)cc1F
InChIInChI=1S/C25H22F2N6O/c1-14-6-20(27)17(7-19(14)26)22-4-5-29-33(22)24(34)18-10-25(8-15(18)9-25)13-32-23-3-2-16(11-28)31-21(23)12-30-32/h2-3,5-7,12,15,18,22H,4,8-10,13H2,1H3
InChIKeyGEBWQNYAOBXRJU-UHFFFAOYSA-N
XLogP4.27
TPSA87.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[3-[3-(2,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[2.1.1]hexanyl]methyl]pyrazolo[4,5-b]pyridine-5-carbonitrile with MolForge

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Related Compounds

US20240190865, Example 14
CID 165402896
US20240190865, Example 32
CID 165402912
US20240190865, Example 9
CID 165402928
US20240190865, Example 47
CID 165403121
US20240190865, Example 52
CID 165403198
US20240190865, Example 12
CID 165403218
(4,4-difluorocyclohexyl)-[6-(3,5-dimethyl-2H-pyrrol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone
CID 123528590
5-[[6-[3-(Difluoromethyl)-4-fluorophenyl]pyrazolo[4,3-b]pyridin-1-yl]methyl]-1-methylpyrrolidin-2-one
CID 155386046
US20250214942, Example 15
CID 156196613
US20250214942, Example 48
CID 156196641
1-[6-[3-[3-(5-Fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[1.1.1]pentanyl]hexyl]indazole-5-carbonitrile
CID 156199358
US20250214942, Example 132
CID 156199365

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-(2,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[2.1.1]hexanyl]methyl]pyrazolo[4,5-b]pyridine-5-carbonitrile?
The IUPAC name of 1-[[3-[3-(2,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[2.1.1]hexanyl]methyl]pyrazolo[4,5-b]pyridine-5-carbonitrile (CID 163576659) is 1-[[3-[3-(2,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[2.1.1]hexanyl]methyl]pyrazolo[4,5-b]pyridine-5-carbonitrile.
What is the SMILES notation for 1-[[3-[3-(2,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[2.1.1]hexanyl]methyl]pyrazolo[4,5-b]pyridine-5-carbonitrile?
The canonical SMILES for 1-[[3-[3-(2,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[2.1.1]hexanyl]methyl]pyrazolo[4,5-b]pyridine-5-carbonitrile is Cc1cc(F)c(C2CC=NN2C(=O)C2CC3(Cn4ncc5nc(C#N)ccc54)CC2C3)cc1F.
What is the InChIKey of 1-[[3-[3-(2,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[2.1.1]hexanyl]methyl]pyrazolo[4,5-b]pyridine-5-carbonitrile?
The InChIKey is GEBWQNYAOBXRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O/c1-14-6-20(27)17(7-19(14)26)22-4-5-29-33(22)24(34)18-10-25(8-15(18)9-25)13-32-23-3-2-16(11-28)31-21(23)12-30-32/h2-3,5-7,12,15,18,22H,4,8-10,13H2,1H3.
What are the key properties of 1-[[3-[3-(2,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[2.1.1]hexanyl]methyl]pyrazolo[4,5-b]pyridine-5-carbonitrile?
1-[[3-[3-(2,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[2.1.1]hexanyl]methyl]pyrazolo[4,5-b]pyridine-5-carbonitrile has a molecular weight of 460.49 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-(2,5-difluoro-4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]-1-bicyclo[2.1.1]hexanyl]methyl]pyrazolo[4,5-b]pyridine-5-carbonitrile is sourced from PubChem (CID 163576659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).