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

C24H18F7N5O3S — CID 134191854

IUPAC(3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)(F)F)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H18F7N5O3S/c25-15-1-3-17(4-2-15)40(38,39)36-16-5-12(6-16)20(36)21(37)33-8-13-7-19(32-11-18(13)23(26,27)28)14-9-34-22(35-10-14)24(29,30)31/h1-4,7,9-12,16,20H,5-6,8H2,(H,33,37)/t12?,16?,20-/m0/s1
InChIKeyDDMZNWOUPKUQPV-AEABFECFSA-N
MW589.49 g/mol
LogP4.18
Rot. Bonds6

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

(3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide (PubChem CID 134191854) has the molecular formula C24H18F7N5O3S and a molecular weight of 589.49 g/mol. Its IUPAC name is (3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide
PubChem CID134191854
Molecular FormulaC24H18F7N5O3S
Molecular Weight589.49 g/mol
Exact Mass589.10
IUPAC Name(3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)(F)F)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H18F7N5O3S/c25-15-1-3-17(4-2-15)40(38,39)36-16-5-12(6-16)20(36)21(37)33-8-13-7-19(32-11-18(13)23(26,27)28)14-9-34-22(35-10-14)24(29,30)31/h1-4,7,9-12,16,20H,5-6,8H2,(H,33,37)/t12?,16?,20-/m0/s1
InChIKeyDDMZNWOUPKUQPV-AEABFECFSA-N
XLogP4.18
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.49
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-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-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The IUPAC name of (3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide (CID 134191854) is (3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide.
What is the SMILES notation for (3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The canonical SMILES for (3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide is O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)(F)F)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide?
The InChIKey is DDMZNWOUPKUQPV-AEABFECFSA-N. The full InChI is InChI=1S/C24H18F7N5O3S/c25-15-1-3-17(4-2-15)40(38,39)36-16-5-12(6-16)20(36)21(37)33-8-13-7-19(32-11-18(13)23(26,27)28)14-9-34-22(35-10-14)24(29,30)31/h1-4,7,9-12,16,20H,5-6,8H2,(H,33,37)/t12?,16?,20-/m0/s1.
What are the key properties of (3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide?
(3S)-2-(4-fluorophenyl)sulfonyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide has a molecular weight of 589.49 g/mol, XLogP of 4.18, 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-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.1.1]hexane-3-carboxamide is sourced from PubChem (CID 134191854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).