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

C24H25F3N2O5S — CID 45278940

IUPAC1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2cc(C[C@H](C)O)n(-c3ccc(F)cc3OC(F)F)c2C)ccc1S(C)(=O)=O
InChIInChI=1S/C24H25F3N2O5S/c1-13-9-17(6-8-22(13)35(4,32)33)28-23(31)19-12-18(10-14(2)30)29(15(19)3)20-7-5-16(25)11-21(20)34-24(26)27/h5-9,11-12,14,24,30H,10H2,1-4H3,(H,28,31)/t14-/m0/s1
InChIKeyHPFFIMZPJPWJIO-AWEZNQCLSA-N
MW510.53 g/mol
LogP4.41
Rot. Bonds8

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

1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)pyrrole-3-carboxamide (PubChem CID 45278940) has the molecular formula C24H25F3N2O5S and a molecular weight of 510.53 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)pyrrole-3-carboxamide
PubChem CID45278940
Molecular FormulaC24H25F3N2O5S
Molecular Weight510.53 g/mol
Exact Mass510.14
IUPAC Name1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2cc(C[C@H](C)O)n(-c3ccc(F)cc3OC(F)F)c2C)ccc1S(C)(=O)=O
InChIInChI=1S/C24H25F3N2O5S/c1-13-9-17(6-8-22(13)35(4,32)33)28-23(31)19-12-18(10-14(2)30)29(15(19)3)20-7-5-16(25)11-21(20)34-24(26)27/h5-9,11-12,14,24,30H,10H2,1-4H3,(H,28,31)/t14-/m0/s1
InChIKeyHPFFIMZPJPWJIO-AWEZNQCLSA-N
XLogP4.41
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 54.41
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]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)pyrrole-3-carboxamide (CID 45278940) is 1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)pyrrole-3-carboxamide is Cc1cc(NC(=O)c2cc(C[C@H](C)O)n(-c3ccc(F)cc3OC(F)F)c2C)ccc1S(C)(=O)=O.
What is the InChIKey of 1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The InChIKey is HPFFIMZPJPWJIO-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H25F3N2O5S/c1-13-9-17(6-8-22(13)35(4,32)33)28-23(31)19-12-18(10-14(2)30)29(15(19)3)20-7-5-16(25)11-21(20)34-24(26)27/h5-9,11-12,14,24,30H,10H2,1-4H3,(H,28,31)/t14-/m0/s1.
What are the key properties of 1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)pyrrole-3-carboxamide?
1-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)pyrrole-3-carboxamide has a molecular weight of 510.53 g/mol, XLogP of 4.41, 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]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(3-methyl-4-methylsulfonylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 45278940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).