1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one

C27H20F8N4O4S — CID 149033310

IUPAC1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C27H20F8N4O4S/c1-13-19(29)9-21(39(13)44(41,42)24-8-15-6-17(28)3-5-23(15)43-24)22(40)4-2-14-7-20(36-12-18(14)26(30,31)32)16-10-37-25(38-11-16)27(33,34)35/h3,5-8,10-13,19,21H,2,4,9H2,1H3/t13-,19+,21-/m0/s1
InChIKeyQGDPYWFDGJBWSP-NQZBTDCJSA-N
MW648.53 g/mol
LogP6.15
Rot. Bonds7

About 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one

1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one (PubChem CID 149033310) has the molecular formula C27H20F8N4O4S and a molecular weight of 648.53 g/mol. Its IUPAC name is 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
PubChem CID149033310
Molecular FormulaC27H20F8N4O4S
Molecular Weight648.53 g/mol
Exact Mass648.11
IUPAC Name1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C27H20F8N4O4S/c1-13-19(29)9-21(39(13)44(41,42)24-8-15-6-17(28)3-5-23(15)43-24)22(40)4-2-14-7-20(36-12-18(14)26(30,31)32)16-10-37-25(38-11-16)27(33,34)35/h3,5-8,10-13,19,21H,2,4,9H2,1H3/t13-,19+,21-/m0/s1
InChIKeyQGDPYWFDGJBWSP-NQZBTDCJSA-N
XLogP6.15
TPSA106.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.53
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

US10626112, Example 224
CID 122685628
US10626112, Example 223
CID 122685825
US10626112, Example 90
CID 122696010
US10626112, Example 133
CID 122696045
5-fluoro-3-methyl-N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}-1-benzofuran-2-carboxamide
CID 986542
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-benzofuran-2-sulfonamide
CID 57344894
US10626112, Example 388
CID 91826714
US10626112, Example 407
CID 122685615
US10626112, Example 389
CID 122685631
US10626112, Example 178
CID 122685632
US10626112, Example 199
CID 122685633
US10626112, Example 348
CID 122685640

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?
The IUPAC name of 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one (CID 149033310) is 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?
The canonical SMILES for 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one is C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?
The InChIKey is QGDPYWFDGJBWSP-NQZBTDCJSA-N. The full InChI is InChI=1S/C27H20F8N4O4S/c1-13-19(29)9-21(39(13)44(41,42)24-8-15-6-17(28)3-5-23(15)43-24)22(40)4-2-14-7-20(36-12-18(14)26(30,31)32)16-10-37-25(38-11-16)27(33,34)35/h3,5-8,10-13,19,21H,2,4,9H2,1H3/t13-,19+,21-/m0/s1.
What are the key properties of 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?
1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one has a molecular weight of 648.53 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one is sourced from PubChem (CID 149033310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).