(2S,4R,5S)-4-fluoro-N-[[5-fluoro-4-[(5-methyl-3-pyridinyl)methoxy]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[(5-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one — IUPAC name, SMILES, InChIKey & properties

Name: (2S,4R,5S)-4-fluoro-N-[[5-fluoro-4-[(5-methyl-3-pyridinyl)methoxy]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[(5-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S,4R,5S)-4-fluoro-N-[[5-fluoro-4-[(5-methyl-3-pyridinyl)methoxy]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[(5-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one

(2S,4R,5S)-4-fluoro-N-[[5-fluoro-4-[(5-methyl-3-pyridinyl)methoxy]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[(5-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one (PubChem CID 160972174) has the molecular formula C73H67F15N12O11S3 and a molecular weight of 1669.58 g/mol. Its IUPAC name is (2S,4R,5S)-4-fluoro-N-[[5-fluoro-4-[(5-methyl-3-pyridinyl)methoxy]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[(5-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name	(2S,4R,5S)-4-fluoro-N-[[5-fluoro-4-[(5-methyl-3-pyridinyl)methoxy]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[(5-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one
PubChem CID	160972174
Molecular Formula	C73H67F15N12O11S3
Molecular Weight	1669.58 g/mol
Exact Mass	1668.40
IUPAC Name	(2S,4R,5S)-4-fluoro-N-[[5-fluoro-4-[(5-methyl-3-pyridinyl)methoxy]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[(5-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one
SMILES	C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(OCc3ccc(F)cn3)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cn(-c3cnc(C(F)(F)F)nc3)nc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1.Cc1cncc(COc2cc(CNC(=O)[C@@H]3C[C@@H](F)[C@H](C)N3S(=O)(=O)c3ccc(F)cc3)ncc2F)c1
InChI	InChI=1S/C25H23F4N3O4S.C25H25F3N4O4S.C23H19F8N5O3S/c1-15-21(28)11-23(32(15)37(34,35)20-7-3-16(26)4-8-20)24(33)9-6-18-10-25(22(29)13-31-18)36-14-19-5-2-17(27)12-30-19;1-15-7-17(11-29-10-15)14-36-24-8-19(30-13-22(24)28)12-31-25(33)23-9-21(27)16(2)32(23)37(34,35)20-5-3-18(26)4-6-20;1-12-17(25)8-18(36(12)40(38,39)16-5-3-14(24)4-6-16)19(37)7-2-13-11-35(34-20(13)22(26,27)28)15-9-32-21(33-10-15)23(29,30)31/h2-5,7-8,10,12-13,15,21,23H,6,9,11,14H2,1H3;3-8,10-11,13,16,21,23H,9,12,14H2,1-2H3,(H,31,33);3-6,9-12,17-18H,2,7-8H2,1H3/t15-,21+,23-;16-,21+,23-;12-,17+,18-/m000/s1
InChIKey	SYKBPLUDIIDSQA-WSJMESMLSA-N
XLogP	12.14
TPSA	289.00 Å²
H-Bond Donors	1
H-Bond Acceptors	19
Rotatable Bonds	24
Heavy Atoms	114
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1669.58
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Analyze (2S,4R,5S)-4-fluoro-N-[[5-fluoro-4-[(5-methyl-3-pyridinyl)methoxy]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[(5-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-4-fluoro-N-[[5-fluoro-4-[(5-methyl-3-pyridinyl)methoxy]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[(5-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one?

The IUPAC name of (2S,4R,5S)-4-fluoro-N-[[5-fluoro-4-[(5-methyl-3-pyridinyl)methoxy]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[(5-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one (CID 160972174) is (2S,4R,5S)-4-fluoro-N-[[5-fluoro-4-[(5-methyl-3-pyridinyl)methoxy]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[(5-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one.

What is the SMILES notation for (2S,4R,5S)-4-fluoro-N-[[5-fluoro-4-[(5-methyl-3-pyridinyl)methoxy]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[(5-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one?

The canonical SMILES for (2S,4R,5S)-4-fluoro-N-[[5-fluoro-4-[(5-methyl-3-pyridinyl)methoxy]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[(5-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one is C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(OCc3ccc(F)cn3)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cn(-c3cnc(C(F)(F)F)nc3)nc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1.Cc1cncc(COc2cc(CNC(=O)[C@@H]3C[C@@H](F)[C@H](C)N3S(=O)(=O)c3ccc(F)cc3)ncc2F)c1.

What is the InChIKey of (2S,4R,5S)-4-fluoro-N-[[5-fluoro-4-[(5-methyl-3-pyridinyl)methoxy]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[(5-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one?

The InChIKey is SYKBPLUDIIDSQA-WSJMESMLSA-N. The full InChI is InChI=1S/C25H23F4N3O4S.C25H25F3N4O4S.C23H19F8N5O3S/c1-15-21(28)11-23(32(15)37(34,35)20-7-3-16(26)4-8-20)24(33)9-6-18-10-25(22(29)13-31-18)36-14-19-5-2-17(27)12-30-19;1-15-7-17(11-29-10-15)14-36-24-8-19(30-13-22(24)28)12-31-25(33)23-9-21(27)16(2)32(23)37(34,35)20-5-3-18(26)4-6-20;1-12-17(25)8-18(36(12)40(38,39)16-5-3-14(24)4-6-16)19(37)7-2-13-11-35(34-20(13)22(26,27)28)15-9-32-21(33-10-15)23(29,30)31/h2-5,7-8,10,12-13,15,21,23H,6,9,11,14H2,1H3;3-8,10-11,13,16,21,23H,9,12,14H2,1-2H3,(H,31,33);3-6,9-12,17-18H,2,7-8H2,1H3/t15-,21+,23-;16-,21+,23-;12-,17+,18-/m000/s1.

What are the key properties of (2S,4R,5S)-4-fluoro-N-[[5-fluoro-4-[(5-methyl-3-pyridinyl)methoxy]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[(5-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one?

Where does this data come from?

All data for (2S,4R,5S)-4-fluoro-N-[[5-fluoro-4-[(5-methyl-3-pyridinyl)methoxy]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[(5-fluoro-2-pyridinyl)methoxy]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-1-one is sourced from PubChem (CID 160972174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).