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

C23H23F3N2O4S — CID 90958181

IUPACN-[2-(difluoromethyl)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(C[C@H](C)O)cc1C(=O)N(c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1C(F)F
InChIInChI=1S/C23H23F3N2O4S/c1-13(29)10-16-12-19(14(2)27-16)23(30)28(17-5-7-18(8-6-17)33(3,31)32)21-9-4-15(24)11-20(21)22(25)26/h4-9,11-13,22,27,29H,10H2,1-3H3/t13-/m0/s1
InChIKeyUFOCDKBYCINFKK-ZDUSSCGKSA-N
MW480.51 g/mol
LogP4.71
Rot. Bonds7

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

N-[2-(difluoromethyl)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide (PubChem CID 90958181) has the molecular formula C23H23F3N2O4S and a molecular weight of 480.51 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide
PubChem CID90958181
Molecular FormulaC23H23F3N2O4S
Molecular Weight480.51 g/mol
Exact Mass480.13
IUPAC NameN-[2-(difluoromethyl)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(C[C@H](C)O)cc1C(=O)N(c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1C(F)F
InChIInChI=1S/C23H23F3N2O4S/c1-13(29)10-16-12-19(14(2)27-16)23(30)28(17-5-7-18(8-6-17)33(3,31)32)21-9-4-15(24)11-20(21)22(25)26/h4-9,11-13,22,27,29H,10H2,1-3H3/t13-/m0/s1
InChIKeyUFOCDKBYCINFKK-ZDUSSCGKSA-N
XLogP4.71
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(difluoromethyl)-4-fluorophenyl]-5-(2-hydroxypropyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 75109699
2,4-difluoro-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 75870193
2-(2-hydroxypropyl)-5-methylsulfonylphenol
CID 117332645
N-(ethylcarbamoyl)-4-fluoro-N-(4-methylsulfonylphenyl)benzamide
CID 10883011
2-[(1R)-1-aminoethyl]-4-fluoro-N-(4-fluorophenyl)-N-methylaniline
CID 78935127
(2,5-difluorophenyl)-(4-methylsulfonylphenyl)methanamine
CID 43197870
5-(4-fluorophenyl)-N-(4-methylsulfonylphenyl)-N-propan-2-ylthiophene-2-carboxamide
CID 56500906
1-[1-(2-chloro-4-fluorophenyl)-5-methyl-4-[(4-methylsulfonylanilino)methyl]pyrrol-2-yl]propan-2-ol
CID 91199704
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30227660
1-(4-fluorophenyl)-2,5-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrrole-3-carboxamide
CID 55440522
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 43896673
(4-fluorophenyl)-(4-methylsulfonylphenyl)methanamine
CID 24689230

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-(difluoromethyl)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide (CID 90958181) is N-[2-(difluoromethyl)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(difluoromethyl)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-(difluoromethyl)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide is Cc1[nH]c(C[C@H](C)O)cc1C(=O)N(c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1C(F)F.
What is the InChIKey of N-[2-(difluoromethyl)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide?
The InChIKey is UFOCDKBYCINFKK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H23F3N2O4S/c1-13(29)10-16-12-19(14(2)27-16)23(30)28(17-5-7-18(8-6-17)33(3,31)32)21-9-4-15(24)11-20(21)22(25)26/h4-9,11-13,22,27,29H,10H2,1-3H3/t13-/m0/s1.
What are the key properties of N-[2-(difluoromethyl)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide?
N-[2-(difluoromethyl)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 480.51 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-4-fluorophenyl]-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 90958181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).