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

C24H19F6N5O3S — CID 118019695

IUPAC5-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)C1C2CC(CC2F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H19F6N5O3S/c25-14-1-3-16(4-2-14)39(37,38)35-15-6-17(18(26)7-15)21(35)22(36)32-8-12-5-20(31-11-19(12)27)13-9-33-23(34-10-13)24(28,29)30/h1-5,9-11,15,17-18,21H,6-8H2,(H,32,36)
InChIKeyFVXQEVATGMMNBT-UHFFFAOYSA-N
MW571.50 g/mol
LogP3.64
Rot. Bonds6

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

5-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 118019695) has the molecular formula C24H19F6N5O3S and a molecular weight of 571.50 g/mol. Its IUPAC name is 5-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID118019695
Molecular FormulaC24H19F6N5O3S
Molecular Weight571.50 g/mol
Exact Mass571.11
IUPAC Name5-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)C1C2CC(CC2F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H19F6N5O3S/c25-14-1-3-16(4-2-14)39(37,38)35-15-6-17(18(26)7-15)21(35)22(36)32-8-12-5-20(31-11-19(12)27)13-9-33-23(34-10-13)24(28,29)30/h1-5,9-11,15,17-18,21H,6-8H2,(H,32,36)
InChIKeyFVXQEVATGMMNBT-UHFFFAOYSA-N
XLogP3.64
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of 5-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 118019695) is 5-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for 5-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for 5-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)C1C2CC(CC2F)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 5-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is FVXQEVATGMMNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6N5O3S/c25-14-1-3-16(4-2-14)39(37,38)35-15-6-17(18(26)7-15)21(35)22(36)32-8-12-5-20(31-11-19(12)27)13-9-33-23(34-10-13)24(28,29)30/h1-5,9-11,15,17-18,21H,6-8H2,(H,32,36).
What are the key properties of 5-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
5-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 571.50 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 118019695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).