3-fluoro-N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-[(3-methyloxetan-3-yl)amino]ethyl]pyrrole-2-carboxamide

C19H23F2N3O2 — CID 146384223

IUPAC3-fluoro-N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-[(3-methyloxetan-3-yl)amino]ethyl]pyrrole-2-carboxamide
SMILESCc1cc(NC(=O)c2c(F)c(CCNC3(C)COC3)cn2C)ccc1F
InChIInChI=1S/C19H23F2N3O2/c1-12-8-14(4-5-15(12)20)23-18(25)17-16(21)13(9-24(17)3)6-7-22-19(2)10-26-11-19/h4-5,8-9,22H,6-7,10-11H2,1-3H3,(H,23,25)
InChIKeyYBVOYJNDLFNYSJ-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.79
Rot. Bonds6

About 3-fluoro-N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-[(3-methyloxetan-3-yl)amino]ethyl]pyrrole-2-carboxamide

3-fluoro-N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-[(3-methyloxetan-3-yl)amino]ethyl]pyrrole-2-carboxamide (PubChem CID 146384223) has the molecular formula C19H23F2N3O2 and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-fluoro-N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-[(3-methyloxetan-3-yl)amino]ethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-[(3-methyloxetan-3-yl)amino]ethyl]pyrrole-2-carboxamide
PubChem CID146384223
Molecular FormulaC19H23F2N3O2
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name3-fluoro-N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-[(3-methyloxetan-3-yl)amino]ethyl]pyrrole-2-carboxamide
SMILESCc1cc(NC(=O)c2c(F)c(CCNC3(C)COC3)cn2C)ccc1F
InChIInChI=1S/C19H23F2N3O2/c1-12-8-14(4-5-15(12)20)23-18(25)17-16(21)13(9-24(17)3)6-7-22-19(2)10-26-11-19/h4-5,8-9,22H,6-7,10-11H2,1-3H3,(H,23,25)
InChIKeyYBVOYJNDLFNYSJ-UHFFFAOYSA-N
XLogP2.79
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-amino-4-fluorophenyl)-3-fluoro-1-methyl-4-[(3-methyloxetan-3-yl)sulfamoyl]pyrrole-2-carboxamide
CID 163458267
N-(4-fluoro-3-methylphenyl)-3-(hydroxymethyl)oxetane-3-carboxamide
CID 115185183
N-(4-fluoro-3-methylphenyl)-5-methyl-4-[(3-methyloxetan-3-yl)sulfamoyl]thiophene-2-carboxamide
CID 121295225
3-fluoro-N-(4-fluoro-3-methylphenyl)-4-[4-(hydroxymethyl)-1-methylpiperidin-3-yl]sulfinamoyl-1-methylpyrrole-2-carboxamide
CID 146363159
4-[[(3R,4R)-1-carboxy-4-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-3-fluoro-2-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrole
CID 146346536
N-(4-fluoro-3-methylphenyl)-6-methyl-13-(3-methyloxetane-3-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146346532
5-[1,1-difluoro-2-[(3-methyloxan-3-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide
CID 139302757
(3R,4R)-3-[[4-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-3-yl]sulfonylamino]-4-(sulfanylmethyl)pyrrolidine-1-carboxylic acid
CID 155315594
(1S,11S)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 155315580
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(3-methyloxolan-3-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 146476405
3-ethyl-N-(4-fluoro-3-methylphenyl)-1-[(3-methyloxetan-3-yl)sulfamoyl]pyrrolidine-3-carboxamide
CID 123264045
methyl 3-[(4-fluoro-3-methylanilino)methyl]oxetane-3-carboxylate
CID 115248582

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-[(3-methyloxetan-3-yl)amino]ethyl]pyrrole-2-carboxamide?
The IUPAC name of 3-fluoro-N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-[(3-methyloxetan-3-yl)amino]ethyl]pyrrole-2-carboxamide (CID 146384223) is 3-fluoro-N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-[(3-methyloxetan-3-yl)amino]ethyl]pyrrole-2-carboxamide.
What is the SMILES notation for 3-fluoro-N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-[(3-methyloxetan-3-yl)amino]ethyl]pyrrole-2-carboxamide?
The canonical SMILES for 3-fluoro-N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-[(3-methyloxetan-3-yl)amino]ethyl]pyrrole-2-carboxamide is Cc1cc(NC(=O)c2c(F)c(CCNC3(C)COC3)cn2C)ccc1F.
What is the InChIKey of 3-fluoro-N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-[(3-methyloxetan-3-yl)amino]ethyl]pyrrole-2-carboxamide?
The InChIKey is YBVOYJNDLFNYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O2/c1-12-8-14(4-5-15(12)20)23-18(25)17-16(21)13(9-24(17)3)6-7-22-19(2)10-26-11-19/h4-5,8-9,22H,6-7,10-11H2,1-3H3,(H,23,25).
What are the key properties of 3-fluoro-N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-[(3-methyloxetan-3-yl)amino]ethyl]pyrrole-2-carboxamide?
3-fluoro-N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-[(3-methyloxetan-3-yl)amino]ethyl]pyrrole-2-carboxamide has a molecular weight of 363.41 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-[(3-methyloxetan-3-yl)amino]ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 146384223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).