(3S)-N-[[2-fluoro-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide

C24H21F5N4O3S — CID 134192283

IUPAC(3S)-N-[[2-fluoro-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(F)c(CNC(=O)[C@@H]2C3CC(C3)N2S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C24H21F5N4O3S/c1-32-20(11-21(31-32)24(27,28)29)13-2-7-19(26)15(8-13)12-30-23(34)22-14-9-17(10-14)33(22)37(35,36)18-5-3-16(25)4-6-18/h2-8,11,14,17,22H,9-10,12H2,1H3,(H,30,34)/t14?,17?,22-/m0/s1
InChIKeyAWJNHJJDIQNDBR-ANVANCSPSA-N
MW540.51 g/mol
LogP3.85
Rot. Bonds6

About (3S)-N-[[2-fluoro-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide

(3S)-N-[[2-fluoro-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide (PubChem CID 134192283) has the molecular formula C24H21F5N4O3S and a molecular weight of 540.51 g/mol. Its IUPAC name is (3S)-N-[[2-fluoro-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[2-fluoro-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
PubChem CID134192283
Molecular FormulaC24H21F5N4O3S
Molecular Weight540.51 g/mol
Exact Mass540.13
IUPAC Name(3S)-N-[[2-fluoro-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(F)c(CNC(=O)[C@@H]2C3CC(C3)N2S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C24H21F5N4O3S/c1-32-20(11-21(31-32)24(27,28)29)13-2-7-19(26)15(8-13)12-30-23(34)22-14-9-17(10-14)33(22)37(35,36)18-5-3-16(25)4-6-18/h2-8,11,14,17,22H,9-10,12H2,1H3,(H,30,34)/t14?,17?,22-/m0/s1
InChIKeyAWJNHJJDIQNDBR-ANVANCSPSA-N
XLogP3.85
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[2-fluoro-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The IUPAC name of (3S)-N-[[2-fluoro-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide (CID 134192283) is (3S)-N-[[2-fluoro-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide.
What is the SMILES notation for (3S)-N-[[2-fluoro-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The canonical SMILES for (3S)-N-[[2-fluoro-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide is Cn1nc(C(F)(F)F)cc1-c1ccc(F)c(CNC(=O)[C@@H]2C3CC(C3)N2S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of (3S)-N-[[2-fluoro-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The InChIKey is AWJNHJJDIQNDBR-ANVANCSPSA-N. The full InChI is InChI=1S/C24H21F5N4O3S/c1-32-20(11-21(31-32)24(27,28)29)13-2-7-19(26)15(8-13)12-30-23(34)22-14-9-17(10-14)33(22)37(35,36)18-5-3-16(25)4-6-18/h2-8,11,14,17,22H,9-10,12H2,1H3,(H,30,34)/t14?,17?,22-/m0/s1.
What are the key properties of (3S)-N-[[2-fluoro-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?
(3S)-N-[[2-fluoro-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide has a molecular weight of 540.51 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[2-fluoro-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide is sourced from PubChem (CID 134192283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).