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

C24H25F3N2O5S — CID 45279018

IUPAC1-[2-(difluoromethoxy)-4-fluorophenyl]-2-ethyl-5-[(2S)-2-hydroxypropyl]-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(C[C@H](C)O)n1-c1ccc(F)cc1OC(F)F
InChIInChI=1S/C24H25F3N2O5S/c1-4-20-19(23(31)28-16-6-8-18(9-7-16)35(3,32)33)13-17(11-14(2)30)29(20)21-10-5-15(25)12-22(21)34-24(26)27/h5-10,12-14,24,30H,4,11H2,1-3H3,(H,28,31)/t14-/m0/s1
InChIKeyKCGARYQTZZSKBQ-AWEZNQCLSA-N
MW510.53 g/mol
LogP4.36
Rot. Bonds9

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

1-[2-(difluoromethoxy)-4-fluorophenyl]-2-ethyl-5-[(2S)-2-hydroxypropyl]-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (PubChem CID 45279018) has the molecular formula C24H25F3N2O5S and a molecular weight of 510.53 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-fluorophenyl]-2-ethyl-5-[(2S)-2-hydroxypropyl]-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-4-fluorophenyl]-2-ethyl-5-[(2S)-2-hydroxypropyl]-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
PubChem CID45279018
Molecular FormulaC24H25F3N2O5S
Molecular Weight510.53 g/mol
Exact Mass510.14
IUPAC Name1-[2-(difluoromethoxy)-4-fluorophenyl]-2-ethyl-5-[(2S)-2-hydroxypropyl]-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(C[C@H](C)O)n1-c1ccc(F)cc1OC(F)F
InChIInChI=1S/C24H25F3N2O5S/c1-4-20-19(23(31)28-16-6-8-18(9-7-16)35(3,32)33)13-17(11-14(2)30)29(20)21-10-5-15(25)12-22(21)34-24(26)27/h5-10,12-14,24,30H,4,11H2,1-3H3,(H,28,31)/t14-/m0/s1
InChIKeyKCGARYQTZZSKBQ-AWEZNQCLSA-N
XLogP4.36
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 54.36
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]-2-ethyl-5-[(2S)-2-hydroxypropyl]-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 1-[2-(difluoromethoxy)-4-fluorophenyl]-2-ethyl-5-[(2S)-2-hydroxypropyl]-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (CID 45279018) is 1-[2-(difluoromethoxy)-4-fluorophenyl]-2-ethyl-5-[(2S)-2-hydroxypropyl]-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-[2-(difluoromethoxy)-4-fluorophenyl]-2-ethyl-5-[(2S)-2-hydroxypropyl]-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-[2-(difluoromethoxy)-4-fluorophenyl]-2-ethyl-5-[(2S)-2-hydroxypropyl]-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is CCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(C[C@H](C)O)n1-c1ccc(F)cc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)-4-fluorophenyl]-2-ethyl-5-[(2S)-2-hydroxypropyl]-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The InChIKey is KCGARYQTZZSKBQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H25F3N2O5S/c1-4-20-19(23(31)28-16-6-8-18(9-7-16)35(3,32)33)13-17(11-14(2)30)29(20)21-10-5-15(25)12-22(21)34-24(26)27/h5-10,12-14,24,30H,4,11H2,1-3H3,(H,28,31)/t14-/m0/s1.
What are the key properties of 1-[2-(difluoromethoxy)-4-fluorophenyl]-2-ethyl-5-[(2S)-2-hydroxypropyl]-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
1-[2-(difluoromethoxy)-4-fluorophenyl]-2-ethyl-5-[(2S)-2-hydroxypropyl]-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide has a molecular weight of 510.53 g/mol, XLogP of 4.36, 9 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]-2-ethyl-5-[(2S)-2-hydroxypropyl]-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 45279018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).