1-[2-(difluoromethoxy)-4-fluorophenyl]-N-(3-fluoro-4-methylsulfonylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide

C23H22F4N2O5S — CID 58482972

IUPAC1-[2-(difluoromethoxy)-4-fluorophenyl]-N-(3-fluoro-4-methylsulfonylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)c(F)c2)cc(C[C@H](C)O)n1-c1ccc(F)cc1OC(F)F
InChIInChI=1S/C23H22F4N2O5S/c1-12(30)8-16-11-17(22(31)28-15-5-7-21(18(25)10-15)35(3,32)33)13(2)29(16)19-6-4-14(24)9-20(19)34-23(26)27/h4-7,9-12,23,30H,8H2,1-3H3,(H,28,31)/t12-/m0/s1
InChIKeyXHRVPMTUOBTMJB-LBPRGKRZSA-N
MW514.50 g/mol
LogP4.24
Rot. Bonds8

About 1-[2-(difluoromethoxy)-4-fluorophenyl]-N-(3-fluoro-4-methylsulfonylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide

1-[2-(difluoromethoxy)-4-fluorophenyl]-N-(3-fluoro-4-methylsulfonylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide (PubChem CID 58482972) has the molecular formula C23H22F4N2O5S and a molecular weight of 514.50 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-fluorophenyl]-N-(3-fluoro-4-methylsulfonylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-4-fluorophenyl]-N-(3-fluoro-4-methylsulfonylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide
PubChem CID58482972
Molecular FormulaC23H22F4N2O5S
Molecular Weight514.50 g/mol
Exact Mass514.12
IUPAC Name1-[2-(difluoromethoxy)-4-fluorophenyl]-N-(3-fluoro-4-methylsulfonylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)c(F)c2)cc(C[C@H](C)O)n1-c1ccc(F)cc1OC(F)F
InChIInChI=1S/C23H22F4N2O5S/c1-12(30)8-16-11-17(22(31)28-15-5-7-21(18(25)10-15)35(3,32)33)13(2)29(16)19-6-4-14(24)9-20(19)34-23(26)27/h4-7,9-12,23,30H,8H2,1-3H3,(H,28,31)/t12-/m0/s1
InChIKeyXHRVPMTUOBTMJB-LBPRGKRZSA-N
XLogP4.24
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-4-fluorophenyl]-N-(3-fluoro-4-methylsulfonylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide?
The IUPAC name of 1-[2-(difluoromethoxy)-4-fluorophenyl]-N-(3-fluoro-4-methylsulfonylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide (CID 58482972) is 1-[2-(difluoromethoxy)-4-fluorophenyl]-N-(3-fluoro-4-methylsulfonylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 1-[2-(difluoromethoxy)-4-fluorophenyl]-N-(3-fluoro-4-methylsulfonylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 1-[2-(difluoromethoxy)-4-fluorophenyl]-N-(3-fluoro-4-methylsulfonylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)c(F)c2)cc(C[C@H](C)O)n1-c1ccc(F)cc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)-4-fluorophenyl]-N-(3-fluoro-4-methylsulfonylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide?
The InChIKey is XHRVPMTUOBTMJB-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H22F4N2O5S/c1-12(30)8-16-11-17(22(31)28-15-5-7-21(18(25)10-15)35(3,32)33)13(2)29(16)19-6-4-14(24)9-20(19)34-23(26)27/h4-7,9-12,23,30H,8H2,1-3H3,(H,28,31)/t12-/m0/s1.
What are the key properties of 1-[2-(difluoromethoxy)-4-fluorophenyl]-N-(3-fluoro-4-methylsulfonylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide?
1-[2-(difluoromethoxy)-4-fluorophenyl]-N-(3-fluoro-4-methylsulfonylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide has a molecular weight of 514.50 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-4-fluorophenyl]-N-(3-fluoro-4-methylsulfonylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 58482972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).