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

C24H19ClF7N5O3S — CID 148539674

IUPAC1-[(2S,4R,5S)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-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)c1cncc(Cl)c1
InChIInChI=1S/C24H19ClF7N5O3S/c1-12-18(26)6-20(37(12)41(39,40)16-5-15(25)9-33-10-16)21(38)3-2-13-4-19(34-11-17(13)23(27,28)29)14-7-35-22(36-8-14)24(30,31)32/h4-5,7-12,18,20H,2-3,6H2,1H3/t12-,18+,20-/m0/s1
InChIKeyMRXOAFHXIYIYMM-UOXRKKOCSA-N
MW625.95 g/mol
LogP5.32
Rot. Bonds7

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

1-[(2S,4R,5S)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one (PubChem CID 148539674) has the molecular formula C24H19ClF7N5O3S and a molecular weight of 625.95 g/mol. Its IUPAC name is 1-[(2S,4R,5S)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-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)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
PubChem CID148539674
Molecular FormulaC24H19ClF7N5O3S
Molecular Weight625.95 g/mol
Exact Mass625.08
IUPAC Name1-[(2S,4R,5S)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-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)c1cncc(Cl)c1
InChIInChI=1S/C24H19ClF7N5O3S/c1-12-18(26)6-20(37(12)41(39,40)16-5-15(25)9-33-10-16)21(38)3-2-13-4-19(34-11-17(13)23(27,28)29)14-7-35-22(36-8-14)24(30,31)32/h4-5,7-12,18,20H,2-3,6H2,1H3/t12-,18+,20-/m0/s1
InChIKeyMRXOAFHXIYIYMM-UOXRKKOCSA-N
XLogP5.32
TPSA106.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.95
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(2S,4R,5S)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-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

(2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 122489392
(2S,4R,5S)-N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 122490118
(2S,4R)-N-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-pyrrolidine-2-carboxamide
CID 118008476
US11236046, Example 184
CID 118019694
US11236046, Example 192
CID 118019702
US10597383, Example 5
CID 134191821
US10597383, Example 11
CID 134191858
US10597383, Example 7
CID 134191859
US10597383, Example 13
CID 134191953
(2S)-1-(6-chloropyridin-3-yl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 87173100
1-[(6-chloro-3-pyridinyl)sulfonyl]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 90953021
N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118008250

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R,5S)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-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)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one (CID 148539674) is 1-[(2S,4R,5S)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-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)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-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)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-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)c1cncc(Cl)c1.
What is the InChIKey of 1-[(2S,4R,5S)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?
The InChIKey is MRXOAFHXIYIYMM-UOXRKKOCSA-N. The full InChI is InChI=1S/C24H19ClF7N5O3S/c1-12-18(26)6-20(37(12)41(39,40)16-5-15(25)9-33-10-16)21(38)3-2-13-4-19(34-11-17(13)23(27,28)29)14-7-35-22(36-8-14)24(30,31)32/h4-5,7-12,18,20H,2-3,6H2,1H3/t12-,18+,20-/m0/s1.
What are the key properties of 1-[(2S,4R,5S)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?
1-[(2S,4R,5S)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one has a molecular weight of 625.95 g/mol, XLogP of 5.32, 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)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one is sourced from PubChem (CID 148539674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).