(4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid;1-[(2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine

C77H73F15N10O13S3 — CID 157390970

IUPAC(4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid;1-[(2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine
SMILESCC1(C(=O)O)C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.COc1cnc(CCC(=O)[C@@]2(C)C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc1-c1ccc(C(F)(F)F)nc1.COc1cnc(CCC(=O)[C@]2(C)C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc1-c1ccc(C(F)(F)F)nc1.COc1cnc(CN)cc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/2C26H24F5N3O4S.C13H12F3N3O.C12H13F2NO4S/c2*1-25(12-18(28)15-34(25)39(36,37)20-7-4-17(27)5-8-20)24(35)10-6-19-11-21(22(38-2)14-32-19)16-3-9-23(33-13-16)26(29,30)31;1-20-11-7-18-9(5-17)4-10(11)8-2-3-12(19-6-8)13(14,15)16;1-12(11(16)17)6-9(14)7-15(12)20(18,19)10-4-2-8(13)3-5-10/h2*3-5,7-9,11,13-14,18H,6,10,12,15H2,1-2H3;2-4,6-7H,5,17H2,1H3;2-5,9H,6-7H2,1H3,(H,16,17)/t18-,25+;18-,25-;;9-,12?/m11.1/s1
InChIKeyBLZQGBXOCMGNBG-DSRPFPOOSA-N
MW1727.66 g/mol
LogP14.04
Rot. Bonds22

About (4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid;1-[(2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine

(4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid;1-[(2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine (PubChem CID 157390970) has the molecular formula C77H73F15N10O13S3 and a molecular weight of 1727.66 g/mol. Its IUPAC name is (4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid;1-[(2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine.

Molecular Properties

Compound Name(4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid;1-[(2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine
PubChem CID157390970
Molecular FormulaC77H73F15N10O13S3
Molecular Weight1727.66 g/mol
Exact Mass1726.43
IUPAC Name(4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid;1-[(2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine
SMILESCC1(C(=O)O)C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.COc1cnc(CCC(=O)[C@@]2(C)C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc1-c1ccc(C(F)(F)F)nc1.COc1cnc(CCC(=O)[C@]2(C)C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc1-c1ccc(C(F)(F)F)nc1.COc1cnc(CN)cc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/2C26H24F5N3O4S.C13H12F3N3O.C12H13F2NO4S/c2*1-25(12-18(28)15-34(25)39(36,37)20-7-4-17(27)5-8-20)24(35)10-6-19-11-21(22(38-2)14-32-19)16-3-9-23(33-13-16)26(29,30)31;1-20-11-7-18-9(5-17)4-10(11)8-2-3-12(19-6-8)13(14,15)16;1-12(11(16)17)6-9(14)7-15(12)20(18,19)10-4-2-8(13)3-5-10/h2*3-5,7-9,11,13-14,18H,6,10,12,15H2,1-2H3;2-4,6-7H,5,17H2,1H3;2-5,9H,6-7H2,1H3,(H,16,17)/t18-,25+;18-,25-;;9-,12?/m11.1/s1
InChIKeyBLZQGBXOCMGNBG-DSRPFPOOSA-N
XLogP14.04
TPSA314.63 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001727.66
LogP ≤ 514.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Analyze (4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid;1-[(2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid;1-[(2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine?
The IUPAC name of (4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid;1-[(2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine (CID 157390970) is (4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid;1-[(2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine.
What is the SMILES notation for (4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid;1-[(2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine?
The canonical SMILES for (4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid;1-[(2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine is CC1(C(=O)O)C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.COc1cnc(CCC(=O)[C@@]2(C)C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc1-c1ccc(C(F)(F)F)nc1.COc1cnc(CCC(=O)[C@]2(C)C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc1-c1ccc(C(F)(F)F)nc1.COc1cnc(CN)cc1-c1ccc(C(F)(F)F)nc1.
What is the InChIKey of (4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid;1-[(2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine?
The InChIKey is BLZQGBXOCMGNBG-DSRPFPOOSA-N. The full InChI is InChI=1S/2C26H24F5N3O4S.C13H12F3N3O.C12H13F2NO4S/c2*1-25(12-18(28)15-34(25)39(36,37)20-7-4-17(27)5-8-20)24(35)10-6-19-11-21(22(38-2)14-32-19)16-3-9-23(33-13-16)26(29,30)31;1-20-11-7-18-9(5-17)4-10(11)8-2-3-12(19-6-8)13(14,15)16;1-12(11(16)17)6-9(14)7-15(12)20(18,19)10-4-2-8(13)3-5-10/h2*3-5,7-9,11,13-14,18H,6,10,12,15H2,1-2H3;2-4,6-7H,5,17H2,1H3;2-5,9H,6-7H2,1H3,(H,16,17)/t18-,25+;18-,25-;;9-,12?/m11.1/s1.
What are the key properties of (4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid;1-[(2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine?
(4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid;1-[(2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine has a molecular weight of 1727.66 g/mol, XLogP of 14.04, 22 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid;1-[(2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one;[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methanamine is sourced from PubChem (CID 157390970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).