3-[(3S)-2-[3-[(3,5-difluoro-2H-indazol-6-yl)methylidene]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile

C22H15F3N6O — CID 151936818

IUPAC3-[(3S)-2-[3-[(3,5-difluoro-2H-indazol-6-yl)methylidene]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc([C@@H]2CC=NN2C(=O)N2CC(=Cc3cc4n[nH]c(F)c4cc3F)C2)c1
InChIInChI=1S/C22H15F3N6O/c23-16-5-12(9-26)3-15(6-16)20-1-2-27-31(20)22(32)30-10-13(11-30)4-14-7-19-17(8-18(14)24)21(25)29-28-19/h2-8,20H,1,10-11H2,(H,28,29)/t20-/m0/s1
InChIKeySZYSWPWYZURMQY-FQEVSTJZSA-N
MW436.40 g/mol
LogP4.10
Rot. Bonds2

About 3-[(3S)-2-[3-[(3,5-difluoro-2H-indazol-6-yl)methylidene]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile

3-[(3S)-2-[3-[(3,5-difluoro-2H-indazol-6-yl)methylidene]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile (PubChem CID 151936818) has the molecular formula C22H15F3N6O and a molecular weight of 436.40 g/mol. Its IUPAC name is 3-[(3S)-2-[3-[(3,5-difluoro-2H-indazol-6-yl)methylidene]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(3S)-2-[3-[(3,5-difluoro-2H-indazol-6-yl)methylidene]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
PubChem CID151936818
Molecular FormulaC22H15F3N6O
Molecular Weight436.40 g/mol
Exact Mass436.13
IUPAC Name3-[(3S)-2-[3-[(3,5-difluoro-2H-indazol-6-yl)methylidene]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc([C@@H]2CC=NN2C(=O)N2CC(=Cc3cc4n[nH]c(F)c4cc3F)C2)c1
InChIInChI=1S/C22H15F3N6O/c23-16-5-12(9-26)3-15(6-16)20-1-2-27-31(20)22(32)30-10-13(11-30)4-14-7-19-17(8-18(14)24)21(25)29-28-19/h2-8,20H,1,10-11H2,(H,28,29)/t20-/m0/s1
InChIKeySZYSWPWYZURMQY-FQEVSTJZSA-N
XLogP4.10
TPSA88.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[3-[(3,5-difluoro-2H-indazol-6-yl)oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 166747333
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(4-fluorophenyl)methylidene]azetidin-1-yl]methanone
CID 157175016
3-[2-[3-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 175507697
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-fluoro-5-[(3S)-2-[3-[[5-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile
CID 167187784
3-fluoro-5-[2-[3-[[5-fluoro-2-(4-methyl-1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile
CID 167187793
3-[2-(3-chloro-2,2-dimethylpropanoyl)-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 134589812
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
azetidin-1-yl-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 162385835
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
5-[[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-3H-1,3-benzoxazol-2-one
CID 175162654
3-[(3S)-2-[4-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 166859193

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2-[3-[(3,5-difluoro-2H-indazol-6-yl)methylidene]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[(3S)-2-[3-[(3,5-difluoro-2H-indazol-6-yl)methylidene]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile (CID 151936818) is 3-[(3S)-2-[3-[(3,5-difluoro-2H-indazol-6-yl)methylidene]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(3S)-2-[3-[(3,5-difluoro-2H-indazol-6-yl)methylidene]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(3S)-2-[3-[(3,5-difluoro-2H-indazol-6-yl)methylidene]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile is N#Cc1cc(F)cc([C@@H]2CC=NN2C(=O)N2CC(=Cc3cc4n[nH]c(F)c4cc3F)C2)c1.
What is the InChIKey of 3-[(3S)-2-[3-[(3,5-difluoro-2H-indazol-6-yl)methylidene]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile?
The InChIKey is SZYSWPWYZURMQY-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H15F3N6O/c23-16-5-12(9-26)3-15(6-16)20-1-2-27-31(20)22(32)30-10-13(11-30)4-14-7-19-17(8-18(14)24)21(25)29-28-19/h2-8,20H,1,10-11H2,(H,28,29)/t20-/m0/s1.
What are the key properties of 3-[(3S)-2-[3-[(3,5-difluoro-2H-indazol-6-yl)methylidene]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile?
3-[(3S)-2-[3-[(3,5-difluoro-2H-indazol-6-yl)methylidene]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile has a molecular weight of 436.40 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2-[3-[(3,5-difluoro-2H-indazol-6-yl)methylidene]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 151936818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).