(2S,4R)-4-fluoro-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

C24H23F4N5O4S — CID 118019945

IUPAC(2S,4R)-4-fluoro-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOc1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(C)cc2)cc(-c2cnc(C(F)(F)F)nc2)n1
InChIInChI=1S/C24H23F4N5O4S/c1-14-3-5-18(6-4-14)38(35,36)33-13-17(25)9-20(33)22(34)29-10-15-7-19(32-21(8-15)37-2)16-11-30-23(31-12-16)24(26,27)28/h3-8,11-12,17,20H,9-10,13H2,1-2H3,(H,29,34)/t17-,20+/m1/s1
InChIKeyDTSMELYZQVNOGX-XLIONFOSSA-N
MW553.54 g/mol
LogP3.29
Rot. Bonds7

About (2S,4R)-4-fluoro-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118019945) has the molecular formula C24H23F4N5O4S and a molecular weight of 553.54 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID118019945
Molecular FormulaC24H23F4N5O4S
Molecular Weight553.54 g/mol
Exact Mass553.14
IUPAC Name(2S,4R)-4-fluoro-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOc1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(C)cc2)cc(-c2cnc(C(F)(F)F)nc2)n1
InChIInChI=1S/C24H23F4N5O4S/c1-14-3-5-18(6-4-14)38(35,36)33-13-17(25)9-20(33)22(34)29-10-15-7-19(32-21(8-15)37-2)16-11-30-23(31-12-16)24(26,27)28/h3-8,11-12,17,20H,9-10,13H2,1-2H3,(H,29,34)/t17-,20+/m1/s1
InChIKeyDTSMELYZQVNOGX-XLIONFOSSA-N
XLogP3.29
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.54
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 118019945) is (2S,4R)-4-fluoro-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is COc1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(C)cc2)cc(-c2cnc(C(F)(F)F)nc2)n1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is DTSMELYZQVNOGX-XLIONFOSSA-N. The full InChI is InChI=1S/C24H23F4N5O4S/c1-14-3-5-18(6-4-14)38(35,36)33-13-17(25)9-20(33)22(34)29-10-15-7-19(32-21(8-15)37-2)16-11-30-23(31-12-16)24(26,27)28/h3-8,11-12,17,20H,9-10,13H2,1-2H3,(H,29,34)/t17-,20+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 553.54 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118019945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).