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

C23H18F5N5O3S — CID 134191822

IUPAC(3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)cn1)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H18F5N5O3S/c24-14-1-3-17(4-2-14)37(35,36)33-16-5-12(6-16)20(33)21(34)30-10-15-7-18(19(25)11-29-15)13-8-31-22(32-9-13)23(26,27)28/h1-4,7-9,11-12,16,20H,5-6,10H2,(H,30,34)/t12?,16?,20-/m0/s1
InChIKeyCCNGRTIFQLLGNA-AEABFECFSA-N
MW539.49 g/mol
LogP3.30
Rot. Bonds6

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

(3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide (PubChem CID 134191822) has the molecular formula C23H18F5N5O3S and a molecular weight of 539.49 g/mol. Its IUPAC name is (3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide
PubChem CID134191822
Molecular FormulaC23H18F5N5O3S
Molecular Weight539.49 g/mol
Exact Mass539.11
IUPAC Name(3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)cn1)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H18F5N5O3S/c24-14-1-3-17(4-2-14)37(35,36)33-16-5-12(6-16)20(33)21(34)30-10-15-7-18(19(25)11-29-15)13-8-31-22(32-9-13)23(26,27)28/h1-4,7-9,11-12,16,20H,5-6,10H2,(H,30,34)/t12?,16?,20-/m0/s1
InChIKeyCCNGRTIFQLLGNA-AEABFECFSA-N
XLogP3.30
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.49
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The IUPAC name of (3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide (CID 134191822) is (3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide.
What is the SMILES notation for (3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The canonical SMILES for (3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide is O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)c(F)cn1)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The InChIKey is CCNGRTIFQLLGNA-AEABFECFSA-N. The full InChI is InChI=1S/C23H18F5N5O3S/c24-14-1-3-17(4-2-14)37(35,36)33-16-5-12(6-16)20(33)21(34)30-10-15-7-18(19(25)11-29-15)13-8-31-22(32-9-13)23(26,27)28/h1-4,7-9,11-12,16,20H,5-6,10H2,(H,30,34)/t12?,16?,20-/m0/s1.
What are the key properties of (3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide?
(3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide has a molecular weight of 539.49 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide is sourced from PubChem (CID 134191822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).