3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;methane

C49H51F10N7O6S2 — CID 157372108

IUPAC3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;methane
SMILESC.CC(F)(F)C1CCN(c2cc(CCC(=O)[C@@H]3C[C@@H](F)CN3S(=O)(=O)c3ccc(F)cc3)ncc2F)CC1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1[C@H](F)CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H28F5N3O3S.C23H19F5N4O3S.CH4/c1-25(29,30)16-8-10-32(11-9-16)22-13-19(31-14-21(22)28)4-7-24(34)23-12-18(27)15-33(23)37(35,36)20-5-2-17(26)3-6-20;24-15-2-5-17(6-3-15)36(34,35)32-10-9-18(25)22(32)20(33)7-4-16-11-19(31-13-30-16)14-1-8-21(29-12-14)23(26,27)28;/h2-3,5-6,13-14,16,18,23H,4,7-12,15H2,1H3;1-3,5-6,8,11-13,18,22H,4,7,9-10H2;1H4/t18-,23+;18-,22+;/m11./s1
InChIKeyBJWRONCCCPEMTG-WQRYCFIHSA-N
MW1088.10 g/mol
LogP9.17
Rot. Bonds15

About 3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;methane

3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;methane (PubChem CID 157372108) has the molecular formula C49H51F10N7O6S2 and a molecular weight of 1088.10 g/mol. Its IUPAC name is 3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;methane.

Molecular Properties

Compound Name3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;methane
PubChem CID157372108
Molecular FormulaC49H51F10N7O6S2
Molecular Weight1088.10 g/mol
Exact Mass1087.32
IUPAC Name3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;methane
SMILESC.CC(F)(F)C1CCN(c2cc(CCC(=O)[C@@H]3C[C@@H](F)CN3S(=O)(=O)c3ccc(F)cc3)ncc2F)CC1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1[C@H](F)CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H28F5N3O3S.C23H19F5N4O3S.CH4/c1-25(29,30)16-8-10-32(11-9-16)22-13-19(31-14-21(22)28)4-7-24(34)23-12-18(27)15-33(23)37(35,36)20-5-2-17(26)3-6-20;24-15-2-5-17(6-3-15)36(34,35)32-10-9-18(25)22(32)20(33)7-4-16-11-19(31-13-30-16)14-1-8-21(29-12-14)23(26,27)28;/h2-3,5-6,13-14,16,18,23H,4,7-12,15H2,1H3;1-3,5-6,8,11-13,18,22H,4,7,9-10H2;1H4/t18-,23+;18-,22+;/m11./s1
InChIKeyBJWRONCCCPEMTG-WQRYCFIHSA-N
XLogP9.17
TPSA163.70 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.10
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;methane with MolForge

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Related Compounds

(2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 49832405
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 49832569
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 49832570
1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 75298521
1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 75298589
1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 75298590
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
CID 140922097
3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]-1-[(2S,6S)-1-(4-fluorophenyl)sulfonyl-6-methylpiperidin-2-yl]propan-1-one
CID 146690776
1-[(2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 146886594
1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 146925683
3-[6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one
CID 147011302
3-[5-(difluoromethyl)-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 147049298

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;methane?
The IUPAC name of 3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;methane (CID 157372108) is 3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;methane.
What is the SMILES notation for 3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;methane?
The canonical SMILES for 3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;methane is C.CC(F)(F)C1CCN(c2cc(CCC(=O)[C@@H]3C[C@@H](F)CN3S(=O)(=O)c3ccc(F)cc3)ncc2F)CC1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1[C@H](F)CCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;methane?
The InChIKey is BJWRONCCCPEMTG-WQRYCFIHSA-N. The full InChI is InChI=1S/C25H28F5N3O3S.C23H19F5N4O3S.CH4/c1-25(29,30)16-8-10-32(11-9-16)22-13-19(31-14-21(22)28)4-7-24(34)23-12-18(27)15-33(23)37(35,36)20-5-2-17(26)3-6-20;24-15-2-5-17(6-3-15)36(34,35)32-10-9-18(25)22(32)20(33)7-4-16-11-19(31-13-30-16)14-1-8-21(29-12-14)23(26,27)28;/h2-3,5-6,13-14,16,18,23H,4,7-12,15H2,1H3;1-3,5-6,8,11-13,18,22H,4,7,9-10H2;1H4/t18-,23+;18-,22+;/m11./s1.
What are the key properties of 3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;methane?
3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;methane has a molecular weight of 1088.10 g/mol, XLogP of 9.17, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,1-difluoroethyl)piperidin-1-yl]-5-fluoro-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;1-[(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;methane is sourced from PubChem (CID 157372108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).