3-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-(cyclopropylamino)-1,1-difluoro-2-oxoethyl]-1-methylpyrrole-2-carboxamide

C18H14ClF3N4O2 — CID 142392410

IUPAC3-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-(cyclopropylamino)-1,1-difluoro-2-oxoethyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(C(F)(F)C(=O)NC2CC2)c(Cl)c1C(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C18H14ClF3N4O2/c1-26-8-12(18(21,22)17(28)25-10-2-3-10)14(19)15(26)16(27)24-11-4-5-13(20)9(6-11)7-23/h4-6,8,10H,2-3H2,1H3,(H,24,27)(H,25,28)
InChIKeyVTSHAUSBPLAOLP-UHFFFAOYSA-N
MW410.78 g/mol
LogP3.31
Rot. Bonds5

About 3-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-(cyclopropylamino)-1,1-difluoro-2-oxoethyl]-1-methylpyrrole-2-carboxamide

3-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-(cyclopropylamino)-1,1-difluoro-2-oxoethyl]-1-methylpyrrole-2-carboxamide (PubChem CID 142392410) has the molecular formula C18H14ClF3N4O2 and a molecular weight of 410.78 g/mol. Its IUPAC name is 3-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-(cyclopropylamino)-1,1-difluoro-2-oxoethyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-(cyclopropylamino)-1,1-difluoro-2-oxoethyl]-1-methylpyrrole-2-carboxamide
PubChem CID142392410
Molecular FormulaC18H14ClF3N4O2
Molecular Weight410.78 g/mol
Exact Mass410.08
IUPAC Name3-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-(cyclopropylamino)-1,1-difluoro-2-oxoethyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(C(F)(F)C(=O)NC2CC2)c(Cl)c1C(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C18H14ClF3N4O2/c1-26-8-12(18(21,22)17(28)25-10-2-3-10)14(19)15(26)16(27)24-11-4-5-13(20)9(6-11)7-23/h4-6,8,10H,2-3H2,1H3,(H,24,27)(H,25,28)
InChIKeyVTSHAUSBPLAOLP-UHFFFAOYSA-N
XLogP3.31
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.78
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 144745454
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
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
(3R)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 167697025
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-cyclopropyl-1-imino-7-methyl-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 154991285
(3R)-N-(3-cyano-4-fluorophenyl)-3-[(1S)-1-hydroxybut-2-ynyl]-7-methyl-1,1-dioxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 154682227
(3R)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-(2-methylpropyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607629
2-amino-N-(3-cyano-4-fluorophenyl)-2-methylpropanamide
CID 62315656
3-chloro-N-(3-cyano-4-fluorophenyl)-1-propan-2-yl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294898
3,5-dichloro-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide
CID 121409824
N-(3-cyano-4-fluorophenyl)-1,3-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide
CID 155177113

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-(cyclopropylamino)-1,1-difluoro-2-oxoethyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 3-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-(cyclopropylamino)-1,1-difluoro-2-oxoethyl]-1-methylpyrrole-2-carboxamide (CID 142392410) is 3-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-(cyclopropylamino)-1,1-difluoro-2-oxoethyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-(cyclopropylamino)-1,1-difluoro-2-oxoethyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 3-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-(cyclopropylamino)-1,1-difluoro-2-oxoethyl]-1-methylpyrrole-2-carboxamide is Cn1cc(C(F)(F)C(=O)NC2CC2)c(Cl)c1C(=O)Nc1ccc(F)c(C#N)c1.
What is the InChIKey of 3-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-(cyclopropylamino)-1,1-difluoro-2-oxoethyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is VTSHAUSBPLAOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O2/c1-26-8-12(18(21,22)17(28)25-10-2-3-10)14(19)15(26)16(27)24-11-4-5-13(20)9(6-11)7-23/h4-6,8,10H,2-3H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 3-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-(cyclopropylamino)-1,1-difluoro-2-oxoethyl]-1-methylpyrrole-2-carboxamide?
3-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-(cyclopropylamino)-1,1-difluoro-2-oxoethyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 410.78 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-(cyclopropylamino)-1,1-difluoro-2-oxoethyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 142392410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).