2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide

C25H22F5N5O3S — CID 118019967

IUPAC2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC1CC2CC1C(C(=O)NCc1cc(-c3cnc(C(F)(F)F)nc3)ncc1F)N2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H22F5N5O3S/c1-13-6-17-8-19(13)22(35(17)39(37,38)18-4-2-16(26)3-5-18)23(36)32-9-14-7-21(31-12-20(14)27)15-10-33-24(34-11-15)25(28,29)30/h2-5,7,10-13,17,19,22H,6,8-9H2,1H3,(H,32,36)
InChIKeyQEQJEOQHKUEVFT-UHFFFAOYSA-N
MW567.54 g/mol
LogP3.94
Rot. Bonds6

About 2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide

2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 118019967) has the molecular formula C25H22F5N5O3S and a molecular weight of 567.54 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID118019967
Molecular FormulaC25H22F5N5O3S
Molecular Weight567.54 g/mol
Exact Mass567.14
IUPAC Name2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC1CC2CC1C(C(=O)NCc1cc(-c3cnc(C(F)(F)F)nc3)ncc1F)N2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H22F5N5O3S/c1-13-6-17-8-19(13)22(35(17)39(37,38)18-4-2-16(26)3-5-18)23(36)32-9-14-7-21(31-12-20(14)27)15-10-33-24(34-11-15)25(28,29)30/h2-5,7,10-13,17,19,22H,6,8-9H2,1H3,(H,32,36)
InChIKeyQEQJEOQHKUEVFT-UHFFFAOYSA-N
XLogP3.94
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.54
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 118019967) is 2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC1CC2CC1C(C(=O)NCc1cc(-c3cnc(C(F)(F)F)nc3)ncc1F)N2S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is QEQJEOQHKUEVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N5O3S/c1-13-6-17-8-19(13)22(35(17)39(37,38)18-4-2-16(26)3-5-18)23(36)32-9-14-7-21(31-12-20(14)27)15-10-33-24(34-11-15)25(28,29)30/h2-5,7,10-13,17,19,22H,6,8-9H2,1H3,(H,32,36).
What are the key properties of 2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?
2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 567.54 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 118019967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).