3-fluoro-N-(4-fluoro-3-methylphenyl)-4-[4-(hydroxymethyl)-1-methylpiperidin-3-yl]sulfinamoyl-1-methylpyrrole-2-carboxamide

C20H26F2N4O3S — CID 146363159

IUPAC3-fluoro-N-(4-fluoro-3-methylphenyl)-4-[4-(hydroxymethyl)-1-methylpiperidin-3-yl]sulfinamoyl-1-methylpyrrole-2-carboxamide
SMILESCc1cc(NC(=O)c2c(F)c(S(=O)NC3CN(C)CCC3CO)cn2C)ccc1F
InChIInChI=1S/C20H26F2N4O3S/c1-12-8-14(4-5-15(12)21)23-20(28)19-18(22)17(10-26(19)3)30(29)24-16-9-25(2)7-6-13(16)11-27/h4-5,8,10,13,16,24,27H,6-7,9,11H2,1-3H3,(H,23,28)
InChIKeyMYYYQJULCJPBQF-UHFFFAOYSA-N
MW440.52 g/mol
LogP1.79
Rot. Bonds6

About 3-fluoro-N-(4-fluoro-3-methylphenyl)-4-[4-(hydroxymethyl)-1-methylpiperidin-3-yl]sulfinamoyl-1-methylpyrrole-2-carboxamide

3-fluoro-N-(4-fluoro-3-methylphenyl)-4-[4-(hydroxymethyl)-1-methylpiperidin-3-yl]sulfinamoyl-1-methylpyrrole-2-carboxamide (PubChem CID 146363159) has the molecular formula C20H26F2N4O3S and a molecular weight of 440.52 g/mol. Its IUPAC name is 3-fluoro-N-(4-fluoro-3-methylphenyl)-4-[4-(hydroxymethyl)-1-methylpiperidin-3-yl]sulfinamoyl-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-(4-fluoro-3-methylphenyl)-4-[4-(hydroxymethyl)-1-methylpiperidin-3-yl]sulfinamoyl-1-methylpyrrole-2-carboxamide
PubChem CID146363159
Molecular FormulaC20H26F2N4O3S
Molecular Weight440.52 g/mol
Exact Mass440.17
IUPAC Name3-fluoro-N-(4-fluoro-3-methylphenyl)-4-[4-(hydroxymethyl)-1-methylpiperidin-3-yl]sulfinamoyl-1-methylpyrrole-2-carboxamide
SMILESCc1cc(NC(=O)c2c(F)c(S(=O)NC3CN(C)CCC3CO)cn2C)ccc1F
InChIInChI=1S/C20H26F2N4O3S/c1-12-8-14(4-5-15(12)21)23-20(28)19-18(22)17(10-26(19)3)30(29)24-16-9-25(2)7-6-13(16)11-27/h4-5,8,10,13,16,24,27H,6-7,9,11H2,1-3H3,(H,23,28)
InChIKeyMYYYQJULCJPBQF-UHFFFAOYSA-N
XLogP1.79
TPSA86.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-difluorophenyl)-4-[1-[2-(ethylamino)-2-oxoacetyl]-3-fluoropiperidin-4-yl]sulfinamoyl-3-fluoro-1-methylpyrrole-2-carboxamide
CID 156647682
4-[[(3R,4R)-1-carboxy-4-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole
CID 146346536
N-(3,4-difluorophenyl)-3-fluoro-4-[[(1R,2R)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 146336930
3-fluoro-1-methyl-4-[1-(methylsulfamoyl)pyrrolidin-3-yl]sulfinamoyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 156647666
(3R,4R)-3-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]-4-(sulfanylmethyl)pyrrolidine-1-carboxylic acid
CID 155315594
(3S,4R)-4-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-sulfinoamino]pyrrolidine-1,3-dicarboxylic acid
CID 146346741
3-fluoro-N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-[(3-methyloxetan-3-yl)amino]ethyl]pyrrole-2-carboxamide
CID 146384223
4-[[(2S,3R)-1-carboxy-2-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-2-[(3,4-difluorophenyl)carbamoyl]-3-fluoro-1-methylpyrrole
CID 146346688
4-[[4-(azidomethyl)-1-ethoxycarbonylpyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole
CID 175522412
3-fluoro-4-[[2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 146336996
3-fluoro-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methyl-N-(3,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 146336997
cyclopentanol;N-(3,4-difluorophenyl)-3-methoxy-1-methyl-4-sulfinamoylpyrrole-2-carboxamide
CID 153400946

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(4-fluoro-3-methylphenyl)-4-[4-(hydroxymethyl)-1-methylpiperidin-3-yl]sulfinamoyl-1-methylpyrrole-2-carboxamide?
The IUPAC name of 3-fluoro-N-(4-fluoro-3-methylphenyl)-4-[4-(hydroxymethyl)-1-methylpiperidin-3-yl]sulfinamoyl-1-methylpyrrole-2-carboxamide (CID 146363159) is 3-fluoro-N-(4-fluoro-3-methylphenyl)-4-[4-(hydroxymethyl)-1-methylpiperidin-3-yl]sulfinamoyl-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 3-fluoro-N-(4-fluoro-3-methylphenyl)-4-[4-(hydroxymethyl)-1-methylpiperidin-3-yl]sulfinamoyl-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 3-fluoro-N-(4-fluoro-3-methylphenyl)-4-[4-(hydroxymethyl)-1-methylpiperidin-3-yl]sulfinamoyl-1-methylpyrrole-2-carboxamide is Cc1cc(NC(=O)c2c(F)c(S(=O)NC3CN(C)CCC3CO)cn2C)ccc1F.
What is the InChIKey of 3-fluoro-N-(4-fluoro-3-methylphenyl)-4-[4-(hydroxymethyl)-1-methylpiperidin-3-yl]sulfinamoyl-1-methylpyrrole-2-carboxamide?
The InChIKey is MYYYQJULCJPBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N4O3S/c1-12-8-14(4-5-15(12)21)23-20(28)19-18(22)17(10-26(19)3)30(29)24-16-9-25(2)7-6-13(16)11-27/h4-5,8,10,13,16,24,27H,6-7,9,11H2,1-3H3,(H,23,28).
What are the key properties of 3-fluoro-N-(4-fluoro-3-methylphenyl)-4-[4-(hydroxymethyl)-1-methylpiperidin-3-yl]sulfinamoyl-1-methylpyrrole-2-carboxamide?
3-fluoro-N-(4-fluoro-3-methylphenyl)-4-[4-(hydroxymethyl)-1-methylpiperidin-3-yl]sulfinamoyl-1-methylpyrrole-2-carboxamide has a molecular weight of 440.52 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(4-fluoro-3-methylphenyl)-4-[4-(hydroxymethyl)-1-methylpiperidin-3-yl]sulfinamoyl-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 146363159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).