[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1-ethylpyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone

C23H23F3N8O — CID 166859385

IUPAC[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1-ethylpyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCCn1cc(-c2nc(N3CCN(C(=O)N4N=CCC4c4cc(F)cc(F)c4)CC3)ncc2F)cn1
InChIInChI=1S/C23H23F3N8O/c1-2-33-14-16(12-29-33)21-19(26)13-27-22(30-21)31-5-7-32(8-6-31)23(35)34-20(3-4-28-34)15-9-17(24)11-18(25)10-15/h4,9-14,20H,2-3,5-8H2,1H3
InChIKeyGQGIZFOIDJEPMD-UHFFFAOYSA-N
MW484.49 g/mol
LogP3.45
Rot. Bonds4

About [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1-ethylpyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone

[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1-ethylpyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 166859385) has the molecular formula C23H23F3N8O and a molecular weight of 484.49 g/mol. Its IUPAC name is [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1-ethylpyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1-ethylpyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID166859385
Molecular FormulaC23H23F3N8O
Molecular Weight484.49 g/mol
Exact Mass484.19
IUPAC Name[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1-ethylpyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCCn1cc(-c2nc(N3CCN(C(=O)N4N=CCC4c4cc(F)cc(F)c4)CC3)ncc2F)cn1
InChIInChI=1S/C23H23F3N8O/c1-2-33-14-16(12-29-33)21-19(26)13-27-22(30-21)31-5-7-32(8-6-31)23(35)34-20(3-4-28-34)15-9-17(24)11-18(25)10-15/h4,9-14,20H,2-3,5-8H2,1H3
InChIKeyGQGIZFOIDJEPMD-UHFFFAOYSA-N
XLogP3.45
TPSA82.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-N-ethyl-5-fluoro-N-methylpyrimidine-4-carboxamide
CID 166860421
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[5-fluoro-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 166859807
3-[(3S)-2-[4-[4-(2-ethyl-1,2,4-triazol-3-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 166859408
azetidin-1-yl-[2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]methanone
CID 166860427
[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-piperidin-1-ylmethanone
CID 166860965
N-[2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]cyclopentanecarboxamide
CID 166747350
[4-[4-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-fluoropyrimidin-2-yl]piperazin-1-yl]-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 166859618
[4-[5-fluoro-4-(5-iodo-2H-triazol-4-yl)pyrimidin-2-yl]piperazin-1-yl]-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 168862204
[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 166860961
[4-[5-fluoro-4-[5-(hydroxymethyl)-2-methyl-1,2,4-triazol-3-yl]pyrimidin-2-yl]piperazin-1-yl]-[(3S)-3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazol-2-yl]methanone
CID 167435840
3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-[5-(fluoromethyl)-2-methyl-1,2,4-triazol-3-yl]pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile
CID 163486155
N-[1-[2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 168824023

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1-ethylpyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1-ethylpyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone (CID 166859385) is [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1-ethylpyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1-ethylpyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1-ethylpyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone is CCn1cc(-c2nc(N3CCN(C(=O)N4N=CCC4c4cc(F)cc(F)c4)CC3)ncc2F)cn1.
What is the InChIKey of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1-ethylpyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is GQGIZFOIDJEPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N8O/c1-2-33-14-16(12-29-33)21-19(26)13-27-22(30-21)31-5-7-32(8-6-31)23(35)34-20(3-4-28-34)15-9-17(24)11-18(25)10-15/h4,9-14,20H,2-3,5-8H2,1H3.
What are the key properties of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1-ethylpyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone?
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1-ethylpyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 484.49 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1-ethylpyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 166859385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).