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

C26H19ClF7N5O4S — CID 157446868

IUPAC1-[(2S,4R,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)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)c1cc2c(Cl)nccc2o1
InChIInChI=1S/C26H19ClF7N5O4S/c1-12-17(28)8-19(39(12)44(41,42)22-7-15-21(43-22)4-5-35-23(15)27)20(40)3-2-13-6-18(36-11-16(13)25(29,30)31)14-9-37-24(38-10-14)26(32,33)34/h4-7,9-12,17,19H,2-3,8H2,1H3/t12-,17+,19-/m0/s1
InChIKeyHSMADHNRXRBHKD-WILYLXEWSA-N
MW665.98 g/mol
LogP6.06
Rot. Bonds7

About 1-[(2S,4R,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)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-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one (PubChem CID 157446868) has the molecular formula C26H19ClF7N5O4S and a molecular weight of 665.98 g/mol. Its IUPAC name is 1-[(2S,4R,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)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-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
PubChem CID157446868
Molecular FormulaC26H19ClF7N5O4S
Molecular Weight665.98 g/mol
Exact Mass665.07
IUPAC Name1-[(2S,4R,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)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)c1cc2c(Cl)nccc2o1
InChIInChI=1S/C26H19ClF7N5O4S/c1-12-17(28)8-19(39(12)44(41,42)22-7-15-21(43-22)4-5-35-23(15)27)20(40)3-2-13-6-18(36-11-16(13)25(29,30)31)14-9-37-24(38-10-14)26(32,33)34/h4-7,9-12,17,19H,2-3,8H2,1H3/t12-,17+,19-/m0/s1
InChIKeyHSMADHNRXRBHKD-WILYLXEWSA-N
XLogP6.06
TPSA119.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.98
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[(2S,4R,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)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

US10626112, Example 199
CID 122685633
US10626112, Example 270
CID 122685667
US10626112, Example 301
CID 122685702
US10626112, Example 402
CID 122685789
US10626112, Example 375
CID 122685921
US10626112, Example 306
CID 122686009
US10626112, Example 365
CID 122686057
US10626112, Example 369
CID 122686097
US10626112, Example 368
CID 122686150
US10626112, Example 265
CID 122686543
US10626112, Example 200
CID 122686944
(2S,4R,5S)-4-fluoro-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide
CID 122489137

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)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-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one (CID 157446868) is 1-[(2S,4R,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)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-(4-chlorofuro[3,2-c]pyridin-2-yl)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-(4-chlorofuro[3,2-c]pyridin-2-yl)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)c1cc2c(Cl)nccc2o1.
What is the InChIKey of 1-[(2S,4R,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)sulfonyl-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one?
The InChIKey is HSMADHNRXRBHKD-WILYLXEWSA-N. The full InChI is InChI=1S/C26H19ClF7N5O4S/c1-12-17(28)8-19(39(12)44(41,42)22-7-15-21(43-22)4-5-35-23(15)27)20(40)3-2-13-6-18(36-11-16(13)25(29,30)31)14-9-37-24(38-10-14)26(32,33)34/h4-7,9-12,17,19H,2-3,8H2,1H3/t12-,17+,19-/m0/s1.
What are the key properties of 1-[(2S,4R,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)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-(4-chlorofuro[3,2-c]pyridin-2-yl)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 665.98 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R,5S)-1-(4-chlorofuro[3,2-c]pyridin-2-yl)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 157446868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).