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

C22H20F4N6O4S — CID 138608570

IUPAC(3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide
SMILESCOc1nn(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H20F4N6O4S/c1-36-20-13(11-31(30-20)16-9-28-21(29-10-16)22(24,25)26)8-27-19(33)18-12-6-15(7-12)32(18)37(34,35)17-4-2-14(23)3-5-17/h2-5,9-12,15,18H,6-8H2,1H3,(H,27,33)/t12?,15?,18-/m0/s1
InChIKeyDCQCGEYGRVSOBE-WOOZHMMNSA-N
MW540.50 g/mol
LogP2.30
Rot. Bonds7

About (3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-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-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide (PubChem CID 138608570) has the molecular formula C22H20F4N6O4S and a molecular weight of 540.50 g/mol. Its IUPAC name is (3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-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-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide
PubChem CID138608570
Molecular FormulaC22H20F4N6O4S
Molecular Weight540.50 g/mol
Exact Mass540.12
IUPAC Name(3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide
SMILESCOc1nn(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H20F4N6O4S/c1-36-20-13(11-31(30-20)16-9-28-21(29-10-16)22(24,25)26)8-27-19(33)18-12-6-15(7-12)32(18)37(34,35)17-4-2-14(23)3-5-17/h2-5,9-12,15,18H,6-8H2,1H3,(H,27,33)/t12?,15?,18-/m0/s1
InChIKeyDCQCGEYGRVSOBE-WOOZHMMNSA-N
XLogP2.30
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.50
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-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-methoxy-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-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide (CID 138608570) is (3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-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-methoxy-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-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide is COc1nn(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The InChIKey is DCQCGEYGRVSOBE-WOOZHMMNSA-N. The full InChI is InChI=1S/C22H20F4N6O4S/c1-36-20-13(11-31(30-20)16-9-28-21(29-10-16)22(24,25)26)8-27-19(33)18-12-6-15(7-12)32(18)37(34,35)17-4-2-14(23)3-5-17/h2-5,9-12,15,18H,6-8H2,1H3,(H,27,33)/t12?,15?,18-/m0/s1.
What are the key properties of (3S)-2-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-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-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide has a molecular weight of 540.50 g/mol, XLogP of 2.30, 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-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide is sourced from PubChem (CID 138608570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).