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

C24H26F2N2O5S — CID 58483003

IUPAC1-[2-(difluoromethoxy)-4-methylphenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1ccc(-n2c(C[C@H](C)O)cc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)c2C)c(OC(F)F)c1
InChIInChI=1S/C24H26F2N2O5S/c1-14-5-10-21(22(11-14)33-24(25)26)28-16(3)20(13-18(28)12-15(2)29)23(30)27-17-6-8-19(9-7-17)34(4,31)32/h5-11,13,15,24,29H,12H2,1-4H3,(H,27,30)/t15-/m0/s1
InChIKeyPQWCNACMJFADLY-HNNXBMFYSA-N
MW492.54 g/mol
LogP4.27
Rot. Bonds8

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

1-[2-(difluoromethoxy)-4-methylphenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (PubChem CID 58483003) has the molecular formula C24H26F2N2O5S and a molecular weight of 492.54 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-methylphenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-4-methylphenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
PubChem CID58483003
Molecular FormulaC24H26F2N2O5S
Molecular Weight492.54 g/mol
Exact Mass492.15
IUPAC Name1-[2-(difluoromethoxy)-4-methylphenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1ccc(-n2c(C[C@H](C)O)cc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)c2C)c(OC(F)F)c1
InChIInChI=1S/C24H26F2N2O5S/c1-14-5-10-21(22(11-14)33-24(25)26)28-16(3)20(13-18(28)12-15(2)29)23(30)27-17-6-8-19(9-7-17)34(4,31)32/h5-11,13,15,24,29H,12H2,1-4H3,(H,27,30)/t15-/m0/s1
InChIKeyPQWCNACMJFADLY-HNNXBMFYSA-N
XLogP4.27
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.27
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-methylphenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 1-[2-(difluoromethoxy)-4-methylphenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (CID 58483003) is 1-[2-(difluoromethoxy)-4-methylphenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-[2-(difluoromethoxy)-4-methylphenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-[2-(difluoromethoxy)-4-methylphenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is Cc1ccc(-n2c(C[C@H](C)O)cc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)c2C)c(OC(F)F)c1.
What is the InChIKey of 1-[2-(difluoromethoxy)-4-methylphenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The InChIKey is PQWCNACMJFADLY-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H26F2N2O5S/c1-14-5-10-21(22(11-14)33-24(25)26)28-16(3)20(13-18(28)12-15(2)29)23(30)27-17-6-8-19(9-7-17)34(4,31)32/h5-11,13,15,24,29H,12H2,1-4H3,(H,27,30)/t15-/m0/s1.
What are the key properties of 1-[2-(difluoromethoxy)-4-methylphenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
1-[2-(difluoromethoxy)-4-methylphenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide has a molecular weight of 492.54 g/mol, XLogP of 4.27, 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-methylphenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 58483003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).