(2S)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonylbicyclo[2.1.1]hexane-2-carboxamide

C27H24F4N4O3S — CID 138642788

IUPAC(2S)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonylbicyclo[2.1.1]hexane-2-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C2CC2)c1)[C@@H]1C2CC(C2)C1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H24F4N4O3S/c28-19-3-5-20(6-4-19)39(37,38)24-17-9-16(10-17)23(24)25(36)32-11-14-7-21(15-1-2-15)35-22(8-14)18-12-33-26(34-13-18)27(29,30)31/h3-8,12-13,15-17,23-24H,1-2,9-11H2,(H,32,36)/t16?,17?,23-,24?/m1/s1
InChIKeyNGZAPFXZWHTIFO-XXIPQKSRSA-N
MW560.57 g/mol
LogP4.69
Rot. Bonds7

About (2S)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonylbicyclo[2.1.1]hexane-2-carboxamide

(2S)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonylbicyclo[2.1.1]hexane-2-carboxamide (PubChem CID 138642788) has the molecular formula C27H24F4N4O3S and a molecular weight of 560.57 g/mol. Its IUPAC name is (2S)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonylbicyclo[2.1.1]hexane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonylbicyclo[2.1.1]hexane-2-carboxamide
PubChem CID138642788
Molecular FormulaC27H24F4N4O3S
Molecular Weight560.57 g/mol
Exact Mass560.15
IUPAC Name(2S)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonylbicyclo[2.1.1]hexane-2-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C2CC2)c1)[C@@H]1C2CC(C2)C1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H24F4N4O3S/c28-19-3-5-20(6-4-19)39(37,38)24-17-9-16(10-17)23(24)25(36)32-11-14-7-21(15-1-2-15)35-22(8-14)18-12-33-26(34-13-18)27(29,30)31/h3-8,12-13,15-17,23-24H,1-2,9-11H2,(H,32,36)/t16?,17?,23-,24?/m1/s1
InChIKeyNGZAPFXZWHTIFO-XXIPQKSRSA-N
XLogP4.69
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.57
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonylbicyclo[2.1.1]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonylbicyclo[2.1.1]hexane-2-carboxamide?
The IUPAC name of (2S)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonylbicyclo[2.1.1]hexane-2-carboxamide (CID 138642788) is (2S)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonylbicyclo[2.1.1]hexane-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonylbicyclo[2.1.1]hexane-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonylbicyclo[2.1.1]hexane-2-carboxamide is O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)nc(C2CC2)c1)[C@@H]1C2CC(C2)C1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonylbicyclo[2.1.1]hexane-2-carboxamide?
The InChIKey is NGZAPFXZWHTIFO-XXIPQKSRSA-N. The full InChI is InChI=1S/C27H24F4N4O3S/c28-19-3-5-20(6-4-19)39(37,38)24-17-9-16(10-17)23(24)25(36)32-11-14-7-21(15-1-2-15)35-22(8-14)18-12-33-26(34-13-18)27(29,30)31/h3-8,12-13,15-17,23-24H,1-2,9-11H2,(H,32,36)/t16?,17?,23-,24?/m1/s1.
What are the key properties of (2S)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonylbicyclo[2.1.1]hexane-2-carboxamide?
(2S)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonylbicyclo[2.1.1]hexane-2-carboxamide has a molecular weight of 560.57 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonylbicyclo[2.1.1]hexane-2-carboxamide is sourced from PubChem (CID 138642788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).