(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C24H21F4N5O3S — CID 118019610

IUPAC(1R,3S,4S)-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)[C@@H]1[C@H]2CC[C@H](C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21F4N5O3S/c25-16-3-6-19(7-4-16)37(35,36)33-18-5-1-14(9-18)22(33)23(34)30-12-17-10-20(32-13-31-17)15-2-8-21(29-11-15)24(26,27)28/h2-4,6-8,10-11,13-14,18,22H,1,5,9,12H2,(H,30,34)/t14-,18+,22-/m0/s1
InChIKeyOBEVBOOBEWVPJL-OHOGDBNVSA-N
MW535.52 g/mol
LogP3.55
Rot. Bonds6

About (1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 118019610) has the molecular formula C24H21F4N5O3S and a molecular weight of 535.52 g/mol. Its IUPAC name is (1R,3S,4S)-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 Name(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID118019610
Molecular FormulaC24H21F4N5O3S
Molecular Weight535.52 g/mol
Exact Mass535.13
IUPAC Name(1R,3S,4S)-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)[C@@H]1[C@H]2CC[C@H](C2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21F4N5O3S/c25-16-3-6-19(7-4-16)37(35,36)33-18-5-1-14(9-18)22(33)23(34)30-12-17-10-20(32-13-31-17)15-2-8-21(29-11-15)24(26,27)28/h2-4,6-8,10-11,13-14,18,22H,1,5,9,12H2,(H,30,34)/t14-,18+,22-/m0/s1
InChIKeyOBEVBOOBEWVPJL-OHOGDBNVSA-N
XLogP3.55
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,3S,4S)-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 (1R,3S,4S)-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 (1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 118019610) is (1R,3S,4S)-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 (1R,3S,4S)-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 (1R,3S,4S)-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)[C@@H]1[C@H]2CC[C@H](C2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (1R,3S,4S)-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 OBEVBOOBEWVPJL-OHOGDBNVSA-N. The full InChI is InChI=1S/C24H21F4N5O3S/c25-16-3-6-19(7-4-16)37(35,36)33-18-5-1-14(9-18)22(33)23(34)30-12-17-10-20(32-13-31-17)15-2-8-21(29-11-15)24(26,27)28/h2-4,6-8,10-11,13-14,18,22H,1,5,9,12H2,(H,30,34)/t14-,18+,22-/m0/s1.
What are the key properties of (1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-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 535.52 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-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 118019610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).