2-[8-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-5-azaspiro[2.5]octan-5-yl]pyrimidine-4-carboxamide

C22H22F2N6O2 — CID 155277212

IUPAC2-[8-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-5-azaspiro[2.5]octan-5-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1ccnc(N2CCC(C(=O)N3N=CCC3c3cc(F)cc(F)c3)C3(CC3)C2)n1
InChIInChI=1S/C22H22F2N6O2/c23-14-9-13(10-15(24)11-14)18-2-7-27-30(18)20(32)16-3-8-29(12-22(16)4-5-22)21-26-6-1-17(28-21)19(25)31/h1,6-7,9-11,16,18H,2-5,8,12H2,(H2,25,31)
InChIKeyIIYCBUPMWWRTIV-UHFFFAOYSA-N
MW440.45 g/mol
LogP2.42
Rot. Bonds4

About 2-[8-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-5-azaspiro[2.5]octan-5-yl]pyrimidine-4-carboxamide

2-[8-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-5-azaspiro[2.5]octan-5-yl]pyrimidine-4-carboxamide (PubChem CID 155277212) has the molecular formula C22H22F2N6O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is 2-[8-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-5-azaspiro[2.5]octan-5-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[8-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-5-azaspiro[2.5]octan-5-yl]pyrimidine-4-carboxamide
PubChem CID155277212
Molecular FormulaC22H22F2N6O2
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Name2-[8-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-5-azaspiro[2.5]octan-5-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1ccnc(N2CCC(C(=O)N3N=CCC3c3cc(F)cc(F)c3)C3(CC3)C2)n1
InChIInChI=1S/C22H22F2N6O2/c23-14-9-13(10-15(24)11-14)18-2-7-27-30(18)20(32)16-3-8-29(12-22(16)4-5-22)21-26-6-1-17(28-21)19(25)31/h1,6-7,9-11,16,18H,2-5,8,12H2,(H2,25,31)
InChIKeyIIYCBUPMWWRTIV-UHFFFAOYSA-N
XLogP2.42
TPSA104.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[5-(6-isocyanopyrimidin-4-yl)-5-azaspiro[2.5]octan-8-yl]methanone
CID 164829703
2-[4-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
CID 134522227
2-[4-[(3S)-3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
CID 134522224
2-[5-[3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-4-carboxamide
CID 155273169
azetidin-1-yl-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]methanone
CID 166860963
5-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide
CID 166859571
[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 134521628
[(4S)-3,3-difluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 153366895
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3,3-dimethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone
CID 151531204
6-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrazine-2-carboxamide
CID 166861204
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-spiro[2.5]octan-7-ylmethanone
CID 167545486
6-[(3R,4S)-4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide
CID 150959582

Frequently Asked Questions

What is the IUPAC name of 2-[8-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-5-azaspiro[2.5]octan-5-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-[8-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-5-azaspiro[2.5]octan-5-yl]pyrimidine-4-carboxamide (CID 155277212) is 2-[8-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-5-azaspiro[2.5]octan-5-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[8-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-5-azaspiro[2.5]octan-5-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[8-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-5-azaspiro[2.5]octan-5-yl]pyrimidine-4-carboxamide is NC(=O)c1ccnc(N2CCC(C(=O)N3N=CCC3c3cc(F)cc(F)c3)C3(CC3)C2)n1.
What is the InChIKey of 2-[8-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-5-azaspiro[2.5]octan-5-yl]pyrimidine-4-carboxamide?
The InChIKey is IIYCBUPMWWRTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O2/c23-14-9-13(10-15(24)11-14)18-2-7-27-30(18)20(32)16-3-8-29(12-22(16)4-5-22)21-26-6-1-17(28-21)19(25)31/h1,6-7,9-11,16,18H,2-5,8,12H2,(H2,25,31).
What are the key properties of 2-[8-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-5-azaspiro[2.5]octan-5-yl]pyrimidine-4-carboxamide?
2-[8-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-5-azaspiro[2.5]octan-5-yl]pyrimidine-4-carboxamide has a molecular weight of 440.45 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-5-azaspiro[2.5]octan-5-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 155277212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).