2-[5-[5-(2,5-difluorophenyl)pyrazole-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-4-carbonitrile

C22H18F2N6O — CID 155273256

IUPAC2-[5-[5-(2,5-difluorophenyl)pyrazole-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(N2CC3CC(C(=O)n4nccc4-c4cc(F)ccc4F)CC3C2)n1
InChIInChI=1S/C22H18F2N6O/c23-16-1-2-19(24)18(9-16)20-4-6-27-30(20)21(31)13-7-14-11-29(12-15(14)8-13)22-26-5-3-17(10-25)28-22/h1-6,9,13-15H,7-8,11-12H2
InChIKeyZTEUAUYXECNWIV-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.29
Rot. Bonds3

About 2-[5-[5-(2,5-difluorophenyl)pyrazole-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-4-carbonitrile

2-[5-[5-(2,5-difluorophenyl)pyrazole-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-4-carbonitrile (PubChem CID 155273256) has the molecular formula C22H18F2N6O and a molecular weight of 420.42 g/mol. Its IUPAC name is 2-[5-[5-(2,5-difluorophenyl)pyrazole-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[5-[5-(2,5-difluorophenyl)pyrazole-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-4-carbonitrile
PubChem CID155273256
Molecular FormulaC22H18F2N6O
Molecular Weight420.42 g/mol
Exact Mass420.15
IUPAC Name2-[5-[5-(2,5-difluorophenyl)pyrazole-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(N2CC3CC(C(=O)n4nccc4-c4cc(F)ccc4F)CC3C2)n1
InChIInChI=1S/C22H18F2N6O/c23-16-1-2-19(24)18(9-16)20-4-6-27-30(20)21(31)13-7-14-11-29(12-15(14)8-13)22-26-5-3-17(10-25)28-22/h1-6,9,13-15H,7-8,11-12H2
InChIKeyZTEUAUYXECNWIV-UHFFFAOYSA-N
XLogP3.29
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[5-[5-(2,5-difluorophenyl)pyrazole-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(2,5-difluorophenyl)pyrazole-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[5-[5-(2,5-difluorophenyl)pyrazole-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-4-carbonitrile (CID 155273256) is 2-[5-[5-(2,5-difluorophenyl)pyrazole-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[5-[5-(2,5-difluorophenyl)pyrazole-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[5-[5-(2,5-difluorophenyl)pyrazole-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-4-carbonitrile is N#Cc1ccnc(N2CC3CC(C(=O)n4nccc4-c4cc(F)ccc4F)CC3C2)n1.
What is the InChIKey of 2-[5-[5-(2,5-difluorophenyl)pyrazole-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-4-carbonitrile?
The InChIKey is ZTEUAUYXECNWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O/c23-16-1-2-19(24)18(9-16)20-4-6-27-30(20)21(31)13-7-14-11-29(12-15(14)8-13)22-26-5-3-17(10-25)28-22/h1-6,9,13-15H,7-8,11-12H2.
What are the key properties of 2-[5-[5-(2,5-difluorophenyl)pyrazole-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-4-carbonitrile?
2-[5-[5-(2,5-difluorophenyl)pyrazole-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-4-carbonitrile has a molecular weight of 420.42 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(2,5-difluorophenyl)pyrazole-1-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 155273256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).