N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-[2-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxy]acetyl]pyrrole-2-carboxamide

C20H17F5N4O3 — CID 162570518

IUPACN-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-[2-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxy]acetyl]pyrrole-2-carboxamide
SMILESCn1cc(C(=O)COCNC2(C(F)(F)F)CC2)c(F)c1C(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C20H17F5N4O3/c1-29-8-13(15(30)9-32-10-27-19(4-5-19)20(23,24)25)16(22)17(29)18(31)28-12-2-3-14(21)11(6-12)7-26/h2-3,6,8,27H,4-5,9-10H2,1H3,(H,28,31)
InChIKeyYBLUEKKTEIGBCR-UHFFFAOYSA-N
MW456.37 g/mol
LogP3.27
Rot. Bonds8

About N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-[2-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxy]acetyl]pyrrole-2-carboxamide

N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-[2-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxy]acetyl]pyrrole-2-carboxamide (PubChem CID 162570518) has the molecular formula C20H17F5N4O3 and a molecular weight of 456.37 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-[2-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxy]acetyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-[2-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxy]acetyl]pyrrole-2-carboxamide
PubChem CID162570518
Molecular FormulaC20H17F5N4O3
Molecular Weight456.37 g/mol
Exact Mass456.12
IUPAC NameN-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-[2-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxy]acetyl]pyrrole-2-carboxamide
SMILESCn1cc(C(=O)COCNC2(C(F)(F)F)CC2)c(F)c1C(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C20H17F5N4O3/c1-29-8-13(15(30)9-32-10-27-19(4-5-19)20(23,24)25)16(22)17(29)18(31)28-12-2-3-14(21)11(6-12)7-26/h2-3,6,8,27H,4-5,9-10H2,1H3,(H,28,31)
InChIKeyYBLUEKKTEIGBCR-UHFFFAOYSA-N
XLogP3.27
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-4-fluorophenyl)-4-[(2S)-3,3-difluoro-2-methylbutyl]sulfonyl-3-fluoro-1-methylpyrrole-2-carboxamide
CID 159330964
N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 144745454
N-(3-cyano-4-fluorophenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide
CID 155177113
3-bromo-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide
CID 90467617
3-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-(cyclopropylamino)-1,1-difluoro-2-oxoethyl]-1-methylpyrrole-2-carboxamide
CID 142392410
4-acetyl-N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethylpyrrole-2-carboxamide
CID 134268466
N-(3-cyano-4-fluorophenyl)-7-methyl-1-oxo-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 139471292
N-(3-cyano-4-fluorophenyl)-3-[[(1S)-1-(hydroxymethyl)-2-methylidenecyclopropyl]methoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 155062092
2-amino-N-(3-cyano-4-fluorophenyl)-2-methylpropanamide
CID 62315656
(3S)-N-(3-cyano-4-fluorophenyl)-7-methyl-1,1-dioxo-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 155257997
(3R)-N-(3-cyano-4-fluorophenyl)-7-methyl-1,1-dioxo-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
CID 155061983
ethyl 2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1-methylpyrrol-2-yl]-2-oxoacetate
CID 139551779

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-[2-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxy]acetyl]pyrrole-2-carboxamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-[2-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxy]acetyl]pyrrole-2-carboxamide (CID 162570518) is N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-[2-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxy]acetyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-[2-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxy]acetyl]pyrrole-2-carboxamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-[2-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxy]acetyl]pyrrole-2-carboxamide is Cn1cc(C(=O)COCNC2(C(F)(F)F)CC2)c(F)c1C(=O)Nc1ccc(F)c(C#N)c1.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-[2-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxy]acetyl]pyrrole-2-carboxamide?
The InChIKey is YBLUEKKTEIGBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N4O3/c1-29-8-13(15(30)9-32-10-27-19(4-5-19)20(23,24)25)16(22)17(29)18(31)28-12-2-3-14(21)11(6-12)7-26/h2-3,6,8,27H,4-5,9-10H2,1H3,(H,28,31).
What are the key properties of N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-[2-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxy]acetyl]pyrrole-2-carboxamide?
N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-[2-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxy]acetyl]pyrrole-2-carboxamide has a molecular weight of 456.37 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-[2-[[[1-(trifluoromethyl)cyclopropyl]amino]methoxy]acetyl]pyrrole-2-carboxamide is sourced from PubChem (CID 162570518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).