5-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C24H20F5N5O3S — CID 118008465

IUPAC5-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)C1C2CC(CC2F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H20F5N5O3S/c25-14-2-4-17(5-3-14)38(36,37)34-16-8-18(19(26)9-16)22(34)23(35)31-11-15-7-20(33-12-32-15)13-1-6-21(30-10-13)24(27,28)29/h1-7,10,12,16,18-19,22H,8-9,11H2,(H,31,35)
InChIKeyBKTFMVDMGYGHGU-UHFFFAOYSA-N
MW553.51 g/mol
LogP3.50
Rot. Bonds6

About 5-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

5-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 118008465) has the molecular formula C24H20F5N5O3S and a molecular weight of 553.51 g/mol. Its IUPAC name is 5-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID118008465
Molecular FormulaC24H20F5N5O3S
Molecular Weight553.51 g/mol
Exact Mass553.12
IUPAC Name5-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)C1C2CC(CC2F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H20F5N5O3S/c25-14-2-4-17(5-3-14)38(36,37)34-16-8-18(19(26)9-16)22(34)23(35)31-11-15-7-20(33-12-32-15)13-1-6-21(30-10-13)24(27,28)29/h1-7,10,12,16,18-19,22H,8-9,11H2,(H,31,35)
InChIKeyBKTFMVDMGYGHGU-UHFFFAOYSA-N
XLogP3.50
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of 5-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 118008465) is 5-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for 5-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for 5-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)C1C2CC(CC2F)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 5-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is BKTFMVDMGYGHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5N5O3S/c25-14-2-4-17(5-3-14)38(36,37)34-16-8-18(19(26)9-16)22(34)23(35)31-11-15-7-20(33-12-32-15)13-1-6-21(30-10-13)24(27,28)29/h1-7,10,12,16,18-19,22H,8-9,11H2,(H,31,35).
What are the key properties of 5-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
5-fluoro-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 553.51 g/mol, XLogP of 3.50, 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-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 118008465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).