3-[(3S)-2-[4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile

C24H23F2N9O — CID 166859176

IUPAC3-[(3S)-2-[4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
SMILESCc1cnn(C)c1-c1ncc(F)c(N2CCN(C(=O)N3N=CC[C@H]3c3cc(F)cc(C#N)c3)CC2)n1
InChIInChI=1S/C24H23F2N9O/c1-15-13-30-32(2)21(15)22-28-14-19(26)23(31-22)33-5-7-34(8-6-33)24(36)35-20(3-4-29-35)17-9-16(12-27)10-18(25)11-17/h4,9-11,13-14,20H,3,5-8H2,1-2H3/t20-/m0/s1
InChIKeyIQPQOHNCTIXOOB-FQEVSTJZSA-N
MW491.51 g/mol
LogP3.01
Rot. Bonds3

About 3-[(3S)-2-[4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile

3-[(3S)-2-[4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile (PubChem CID 166859176) has the molecular formula C24H23F2N9O and a molecular weight of 491.51 g/mol. Its IUPAC name is 3-[(3S)-2-[4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(3S)-2-[4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
PubChem CID166859176
Molecular FormulaC24H23F2N9O
Molecular Weight491.51 g/mol
Exact Mass491.20
IUPAC Name3-[(3S)-2-[4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
SMILESCc1cnn(C)c1-c1ncc(F)c(N2CCN(C(=O)N3N=CC[C@H]3c3cc(F)cc(C#N)c3)CC2)n1
InChIInChI=1S/C24H23F2N9O/c1-15-13-30-32(2)21(15)22-28-14-19(26)23(31-22)33-5-7-34(8-6-33)24(36)35-20(3-4-29-35)17-9-16(12-27)10-18(25)11-17/h4,9-11,13-14,20H,3,5-8H2,1-2H3/t20-/m0/s1
InChIKeyIQPQOHNCTIXOOB-FQEVSTJZSA-N
XLogP3.01
TPSA106.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[(3S)-2-[4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile with MolForge

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Related Compounds

3-[(3S)-2-[4-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-3,5-difluoro-2-pyridinyl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 166859233
[3-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-2-yl]-[4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazin-1-yl]methanone
CID 166859179
3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(5-methylpyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile
CID 166859392
1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]pyrazole-4-carbonitrile
CID 167435897
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
3-[2-[4-[4-(3-chloro-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 175393860
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
3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(3-isocyanopyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile
CID 168824059
N'-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-hydrazinylideneethanimidamide
CID 168824081
5-[(3S)-2-[3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]pyridine-3-carbonitrile
CID 167187959
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoro-4-pyridinyl]piperazin-1-yl]methanone
CID 166859306
3-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-1-ethanimidoyl-1-ethylurea
CID 166859404

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2-[4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[(3S)-2-[4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile (CID 166859176) is 3-[(3S)-2-[4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(3S)-2-[4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(3S)-2-[4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile is Cc1cnn(C)c1-c1ncc(F)c(N2CCN(C(=O)N3N=CC[C@H]3c3cc(F)cc(C#N)c3)CC2)n1.
What is the InChIKey of 3-[(3S)-2-[4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile?
The InChIKey is IQPQOHNCTIXOOB-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23F2N9O/c1-15-13-30-32(2)21(15)22-28-14-19(26)23(31-22)33-5-7-34(8-6-33)24(36)35-20(3-4-29-35)17-9-16(12-27)10-18(25)11-17/h4,9-11,13-14,20H,3,5-8H2,1-2H3/t20-/m0/s1.
What are the key properties of 3-[(3S)-2-[4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile?
3-[(3S)-2-[4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile has a molecular weight of 491.51 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2-[4-[2-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 166859176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).