3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;5-fluoropyridine-2-sulfonyl chloride;hydrochloride

C46H40Cl4F10N10O6S2 — CID 157445036

IUPAC3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;5-fluoropyridine-2-sulfonyl chloride;hydrochloride
SMILESC[C@@H]1N[C@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Cl)C[C@H]1F.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Cl)N1S(=O)(=O)c1ccc(F)cn1.Cl.O=S(=O)(Cl)c1ccc(F)cn1
InChIInChI=1S/C23H19ClF5N5O3S.C18H17ClF4N4O.C5H3ClFNO2S.ClH/c1-12-17(26)7-19(34(12)38(36,37)21-5-3-15(25)10-31-21)20(35)4-2-13-6-18(30-11-16(13)24)14-8-32-22(33-9-14)23(27,28)29;1-9-13(20)5-15(27-9)16(28)3-2-10-4-14(24-8-12(10)19)11-6-25-17(26-7-11)18(21,22)23;6-11(9,10)5-2-1-4(7)3-8-5;/h3,5-6,8-12,17,19H,2,4,7H2,1H3;4,6-9,13,15,27H,2-3,5H2,1H3;1-3H;1H/t12-,17+,19-;9-,13+,15-;;/m00../s1
InChIKeyJPDGBLOTHYXDQP-KCIYWERWSA-N
MW1224.82 g/mol
LogP9.81
Rot. Bonds13

About 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;5-fluoropyridine-2-sulfonyl chloride;hydrochloride

3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;5-fluoropyridine-2-sulfonyl chloride;hydrochloride (PubChem CID 157445036) has the molecular formula C46H40Cl4F10N10O6S2 and a molecular weight of 1224.82 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;5-fluoropyridine-2-sulfonyl chloride;hydrochloride.

Molecular Properties

Compound Name3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;5-fluoropyridine-2-sulfonyl chloride;hydrochloride
PubChem CID157445036
Molecular FormulaC46H40Cl4F10N10O6S2
Molecular Weight1224.82 g/mol
Exact Mass1222.12
IUPAC Name3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;5-fluoropyridine-2-sulfonyl chloride;hydrochloride
SMILESC[C@@H]1N[C@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Cl)C[C@H]1F.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Cl)N1S(=O)(=O)c1ccc(F)cn1.Cl.O=S(=O)(Cl)c1ccc(F)cn1
InChIInChI=1S/C23H19ClF5N5O3S.C18H17ClF4N4O.C5H3ClFNO2S.ClH/c1-12-17(26)7-19(34(12)38(36,37)21-5-3-15(25)10-31-21)20(35)4-2-13-6-18(30-11-16(13)24)14-8-32-22(33-9-14)23(27,28)29;1-9-13(20)5-15(27-9)16(28)3-2-10-4-14(24-8-12(10)19)11-6-25-17(26-7-11)18(21,22)23;6-11(9,10)5-2-1-4(7)3-8-5;/h3,5-6,8-12,17,19H,2,4,7H2,1H3;4,6-9,13,15,27H,2-3,5H2,1H3;1-3H;1H/t12-,17+,19-;9-,13+,15-;;/m00../s1
InChIKeyJPDGBLOTHYXDQP-KCIYWERWSA-N
XLogP9.81
TPSA220.81 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001224.82
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;5-fluoropyridine-2-sulfonyl chloride;hydrochloride with MolForge

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Related Compounds

(2R,4R,5R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-fluoro-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 134249013
(2S,4R,5S)-1-(5-chloropyridin-2-yl)sulfonyl-4-fluoro-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 134257295
(2S,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide
CID 134257454
(2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]-4-fluoro-1-(5-fluoropyridin-2-yl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 134257463
(2S,5S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 134257470
N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidine-2-carboxamide
CID 141677733
acetylene;(2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 142285279
(2S,5S)-1-[(5-chloro-2-pyridinyl)sulfinyl]-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 142285280
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
3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one
CID 147202777
1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 147292864
1-[(2S,4R,5S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 147866322

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;5-fluoropyridine-2-sulfonyl chloride;hydrochloride?
The IUPAC name of 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;5-fluoropyridine-2-sulfonyl chloride;hydrochloride (CID 157445036) is 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;5-fluoropyridine-2-sulfonyl chloride;hydrochloride.
What is the SMILES notation for 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;5-fluoropyridine-2-sulfonyl chloride;hydrochloride?
The canonical SMILES for 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;5-fluoropyridine-2-sulfonyl chloride;hydrochloride is C[C@@H]1N[C@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Cl)C[C@H]1F.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2Cl)N1S(=O)(=O)c1ccc(F)cn1.Cl.O=S(=O)(Cl)c1ccc(F)cn1.
What is the InChIKey of 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;5-fluoropyridine-2-sulfonyl chloride;hydrochloride?
The InChIKey is JPDGBLOTHYXDQP-KCIYWERWSA-N. The full InChI is InChI=1S/C23H19ClF5N5O3S.C18H17ClF4N4O.C5H3ClFNO2S.ClH/c1-12-17(26)7-19(34(12)38(36,37)21-5-3-15(25)10-31-21)20(35)4-2-13-6-18(30-11-16(13)24)14-8-32-22(33-9-14)23(27,28)29;1-9-13(20)5-15(27-9)16(28)3-2-10-4-14(24-8-12(10)19)11-6-25-17(26-7-11)18(21,22)23;6-11(9,10)5-2-1-4(7)3-8-5;/h3,5-6,8-12,17,19H,2,4,7H2,1H3;4,6-9,13,15,27H,2-3,5H2,1H3;1-3H;1H/t12-,17+,19-;9-,13+,15-;;/m00../s1.
What are the key properties of 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;5-fluoropyridine-2-sulfonyl chloride;hydrochloride?
3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;5-fluoropyridine-2-sulfonyl chloride;hydrochloride has a molecular weight of 1224.82 g/mol, XLogP of 9.81, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]propan-1-one;3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;5-fluoropyridine-2-sulfonyl chloride;hydrochloride is sourced from PubChem (CID 157445036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).