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

C22H17F7N6O4S — CID 134192115

IUPAC(3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethoxy)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide
SMILESO=C(NCc1cn(-c2cnc(C(F)(F)F)nc2)nc1OC(F)(F)F)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H17F7N6O4S/c23-13-1-3-16(4-2-13)40(37,38)35-14-5-11(6-14)17(35)18(36)30-7-12-10-34(33-19(12)39-22(27,28)29)15-8-31-20(32-9-15)21(24,25)26/h1-4,8-11,14,17H,5-7H2,(H,30,36)/t11?,14?,17-/m0/s1
InChIKeyIQMQXRZBKLUGMY-AVVITEIWSA-N
MW594.47 g/mol
LogP3.19
Rot. Bonds7

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

(3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethoxy)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide (PubChem CID 134192115) has the molecular formula C22H17F7N6O4S and a molecular weight of 594.47 g/mol. Its IUPAC name is (3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethoxy)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethoxy)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide
PubChem CID134192115
Molecular FormulaC22H17F7N6O4S
Molecular Weight594.47 g/mol
Exact Mass594.09
IUPAC Name(3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethoxy)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide
SMILESO=C(NCc1cn(-c2cnc(C(F)(F)F)nc2)nc1OC(F)(F)F)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H17F7N6O4S/c23-13-1-3-16(4-2-13)40(37,38)35-14-5-11(6-14)17(35)18(36)30-7-12-10-34(33-19(12)39-22(27,28)29)15-8-31-20(32-9-15)21(24,25)26/h1-4,8-11,14,17H,5-7H2,(H,30,36)/t11?,14?,17-/m0/s1
InChIKeyIQMQXRZBKLUGMY-AVVITEIWSA-N
XLogP3.19
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethoxy)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]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-[[3-(trifluoromethoxy)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The IUPAC name of (3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethoxy)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide (CID 134192115) is (3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethoxy)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide.
What is the SMILES notation for (3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethoxy)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The canonical SMILES for (3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethoxy)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide is O=C(NCc1cn(-c2cnc(C(F)(F)F)nc2)nc1OC(F)(F)F)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethoxy)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The InChIKey is IQMQXRZBKLUGMY-AVVITEIWSA-N. The full InChI is InChI=1S/C22H17F7N6O4S/c23-13-1-3-16(4-2-13)40(37,38)35-14-5-11(6-14)17(35)18(36)30-7-12-10-34(33-19(12)39-22(27,28)29)15-8-31-20(32-9-15)21(24,25)26/h1-4,8-11,14,17H,5-7H2,(H,30,36)/t11?,14?,17-/m0/s1.
What are the key properties of (3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethoxy)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide?
(3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethoxy)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide has a molecular weight of 594.47 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethoxy)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide is sourced from PubChem (CID 134192115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).