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

C24H19ClF5N5O3S — CID 146374957

IUPACN-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl)C1C2CC(CC2F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H19ClF5N5O3S/c25-18-11-31-20(13-9-33-23(34-10-13)24(28,29)30)5-12(18)8-32-22(36)21-17-6-15(7-19(17)27)35(21)39(37,38)16-3-1-14(26)2-4-16/h1-5,9-11,15,17,19,21H,6-8H2,(H,32,36)
InChIKeyMEWUWPGFUDGGNU-UHFFFAOYSA-N
MW587.96 g/mol
LogP4.16
Rot. Bonds6

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

N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 146374957) has the molecular formula C24H19ClF5N5O3S and a molecular weight of 587.96 g/mol. Its IUPAC name is N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound NameN-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID146374957
Molecular FormulaC24H19ClF5N5O3S
Molecular Weight587.96 g/mol
Exact Mass587.08
IUPAC NameN-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl)C1C2CC(CC2F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H19ClF5N5O3S/c25-18-11-31-20(13-9-33-23(34-10-13)24(28,29)30)5-12(18)8-32-22(36)21-17-6-15(7-19(17)27)35(21)39(37,38)16-3-1-14(26)2-4-16/h1-5,9-11,15,17,19,21H,6-8H2,(H,32,36)
InChIKeyMEWUWPGFUDGGNU-UHFFFAOYSA-N
XLogP4.16
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.96
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 146374957) is N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxamide is O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl)C1C2CC(CC2F)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is MEWUWPGFUDGGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF5N5O3S/c25-18-11-31-20(13-9-33-23(34-10-13)24(28,29)30)5-12(18)8-32-22(36)21-17-6-15(7-19(17)27)35(21)39(37,38)16-3-1-14(26)2-4-16/h1-5,9-11,15,17,19,21H,6-8H2,(H,32,36).
What are the key properties of N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?
N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 587.96 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 146374957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).