[5-(4-cyano-3-fluorophenyl)-1-[4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]pyrazol-3-yl]carbamic acid

C22H18FN5O4S — CID 170172140

IUPAC[5-(4-cyano-3-fluorophenyl)-1-[4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]pyrazol-3-yl]carbamic acid
SMILESN#Cc1ccc(-c2cc(NC(=O)O)nn2-c2ccc(N3CC4CC3CS4(=O)=O)cc2)cc1F
InChIInChI=1S/C22H18FN5O4S/c23-19-7-13(1-2-14(19)10-24)20-9-21(25-22(29)30)26-28(20)16-5-3-15(4-6-16)27-11-18-8-17(27)12-33(18,31)32/h1-7,9,17-18H,8,11-12H2,(H,25,26)(H,29,30)
InChIKeyJZEZTRHTWKFKKF-UHFFFAOYSA-N
MW467.48 g/mol
LogP3.02
Rot. Bonds4

About [5-(4-cyano-3-fluorophenyl)-1-[4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]pyrazol-3-yl]carbamic acid

[5-(4-cyano-3-fluorophenyl)-1-[4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]pyrazol-3-yl]carbamic acid (PubChem CID 170172140) has the molecular formula C22H18FN5O4S and a molecular weight of 467.48 g/mol. Its IUPAC name is [5-(4-cyano-3-fluorophenyl)-1-[4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]pyrazol-3-yl]carbamic acid.

Molecular Properties

Compound Name[5-(4-cyano-3-fluorophenyl)-1-[4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]pyrazol-3-yl]carbamic acid
PubChem CID170172140
Molecular FormulaC22H18FN5O4S
Molecular Weight467.48 g/mol
Exact Mass467.11
IUPAC Name[5-(4-cyano-3-fluorophenyl)-1-[4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]pyrazol-3-yl]carbamic acid
SMILESN#Cc1ccc(-c2cc(NC(=O)O)nn2-c2ccc(N3CC4CC3CS4(=O)=O)cc2)cc1F
InChIInChI=1S/C22H18FN5O4S/c23-19-7-13(1-2-14(19)10-24)20-9-21(25-22(29)30)26-28(20)16-5-3-15(4-6-16)27-11-18-8-17(27)12-33(18,31)32/h1-7,9,17-18H,8,11-12H2,(H,25,26)(H,29,30)
InChIKeyJZEZTRHTWKFKKF-UHFFFAOYSA-N
XLogP3.02
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[3-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidin-4-yl]carbamic acid
CID 170171690
4-[3-[[(3R)-3-aminocyclohexyl]methylamino]-1-[1-(2-hydroxyethyl)indazol-5-yl]pyrazol-5-yl]-2-fluorobenzonitrile
CID 170261550
4-[3-[[(1S,3S)-3-aminocyclohexyl]methylamino]-1-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]pyrazol-5-yl]-2-fluorobenzonitrile
CID 170261527
2-fluoro-4-[2-[2-fluoro-4-(3-methylpiperidin-1-yl)phenyl]-5-methylpyrazol-3-yl]benzonitrile
CID 138489455
4-[3-[(3R)-3-aminoazepane-1-carbonyl]-1-(2-fluoro-4-piperidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile
CID 142544585
4-[1-[4-[(3S)-3-chloropyrrolidin-1-yl]-2,6-difluorophenyl]-3-[(3R)-3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]-2-fluorobenzonitrile
CID 155762390
4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxy-4-pyrrolidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile
CID 138489305
4-[3-(3-aminopiperidine-1-carbonyl)-1-(4-cyclopropyl-2-fluorophenyl)pyrazol-5-yl]-2-fluorobenzonitrile
CID 155483792
4-[3-[[(1S)-2,2-difluorocyclohexyl]methylamino]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
CID 146728925
4-[1-[4-(1,1-dioxothian-4-yl)-2-fluorophenyl]-3-[[(2R)-morpholin-2-yl]methylamino]pyrazol-5-yl]-2-fluorobenzonitrile
CID 176613810
N-(3-chloro-4-cyanophenyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 9456229
4-(cyclobutanecarbonyl)-2-fluorobenzonitrile
CID 130136934

Frequently Asked Questions

What is the IUPAC name of [5-(4-cyano-3-fluorophenyl)-1-[4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]pyrazol-3-yl]carbamic acid?
The IUPAC name of [5-(4-cyano-3-fluorophenyl)-1-[4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]pyrazol-3-yl]carbamic acid (CID 170172140) is [5-(4-cyano-3-fluorophenyl)-1-[4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]pyrazol-3-yl]carbamic acid.
What is the SMILES notation for [5-(4-cyano-3-fluorophenyl)-1-[4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]pyrazol-3-yl]carbamic acid?
The canonical SMILES for [5-(4-cyano-3-fluorophenyl)-1-[4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]pyrazol-3-yl]carbamic acid is N#Cc1ccc(-c2cc(NC(=O)O)nn2-c2ccc(N3CC4CC3CS4(=O)=O)cc2)cc1F.
What is the InChIKey of [5-(4-cyano-3-fluorophenyl)-1-[4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]pyrazol-3-yl]carbamic acid?
The InChIKey is JZEZTRHTWKFKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O4S/c23-19-7-13(1-2-14(19)10-24)20-9-21(25-22(29)30)26-28(20)16-5-3-15(4-6-16)27-11-18-8-17(27)12-33(18,31)32/h1-7,9,17-18H,8,11-12H2,(H,25,26)(H,29,30).
What are the key properties of [5-(4-cyano-3-fluorophenyl)-1-[4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]pyrazol-3-yl]carbamic acid?
[5-(4-cyano-3-fluorophenyl)-1-[4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]pyrazol-3-yl]carbamic acid has a molecular weight of 467.48 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-cyano-3-fluorophenyl)-1-[4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]pyrazol-3-yl]carbamic acid is sourced from PubChem (CID 170172140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).