6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile

C22H20F2N6O — CID 155273143

IUPAC6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile
SMILESN#Cc1cc(N2CCC(C(=O)N3N=CCC3c3cc(F)cc(F)c3)CC23CC3)ncn1
InChIInChI=1S/C22H20F2N6O/c23-16-7-15(8-17(24)9-16)19-1-5-28-30(19)21(31)14-2-6-29(22(11-14)3-4-22)20-10-18(12-25)26-13-27-20/h5,7-10,13-14,19H,1-4,6,11H2
InChIKeyZOZKZTRWRPFHDD-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.33
Rot. Bonds3

About 6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile

6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile (PubChem CID 155273143) has the molecular formula C22H20F2N6O and a molecular weight of 422.44 g/mol. Its IUPAC name is 6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile
PubChem CID155273143
Molecular FormulaC22H20F2N6O
Molecular Weight422.44 g/mol
Exact Mass422.17
IUPAC Name6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile
SMILESN#Cc1cc(N2CCC(C(=O)N3N=CCC3c3cc(F)cc(F)c3)CC23CC3)ncn1
InChIInChI=1S/C22H20F2N6O/c23-16-7-15(8-17(24)9-16)19-1-5-28-30(19)21(31)14-2-6-29(22(11-14)3-4-22)20-10-18(12-25)26-13-27-20/h5,7-10,13-14,19H,1-4,6,11H2
InChIKeyZOZKZTRWRPFHDD-UHFFFAOYSA-N
XLogP3.33
TPSA85.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(7R)-7-[(3R)-3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile
CID 155277257
6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyridazine-3-carbonitrile
CID 134522007
tert-butyl 7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate
CID 155277258
N-[6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]acetamide
CID 134521391
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-spiro[2.5]octan-7-ylmethanone
CID 167545486
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-(6-isocyanopyrimidin-4-yl)piperidin-4-yl]methanone
CID 177260559
4-azaspiro[2.5]octan-7-yl-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;4-chloro-6-isocyanopyrimidine;tetrakis(6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carboxamide);[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-(6-isocyanopyrimidin-4-yl)-4-azaspiro[2.5]octan-7-yl]methanone;[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-spiro[2.5]octan-7-ylmethanone;spiro[2.5]octane-7-carboxylic acid
CID 167545485
6-[(3R,4S)-4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide
CID 150959582
[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 134521628
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[5-(6-isocyanopyrimidin-4-yl)-5-azaspiro[2.5]octan-8-yl]methanone
CID 164829703
1-(6-cyanopyrimidin-4-yl)piperidine-4-carboxylic acid
CID 137333282
ethane;methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate
CID 142352275

Frequently Asked Questions

What is the IUPAC name of 6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile?
The IUPAC name of 6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile (CID 155273143) is 6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile is N#Cc1cc(N2CCC(C(=O)N3N=CCC3c3cc(F)cc(F)c3)CC23CC3)ncn1.
What is the InChIKey of 6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile?
The InChIKey is ZOZKZTRWRPFHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O/c23-16-7-15(8-17(24)9-16)19-1-5-28-30(19)21(31)14-2-6-29(22(11-14)3-4-22)20-10-18(12-25)26-13-27-20/h5,7-10,13-14,19H,1-4,6,11H2.
What are the key properties of 6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile?
6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile has a molecular weight of 422.44 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 155273143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).