4-[[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclopropylamino]methyl]benzamide

C26H26FN5O2 — CID 46568088

IUPAC4-[[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclopropylamino]methyl]benzamide
SMILESCc1c(C#N)c(NC(=O)CN(Cc2ccc(C(N)=O)cc2)C2CC2)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C26H26FN5O2/c1-16-17(2)32(22-9-7-20(27)8-10-22)26(23(16)13-28)30-24(33)15-31(21-11-12-21)14-18-3-5-19(6-4-18)25(29)34/h3-10,21H,11-12,14-15H2,1-2H3,(H2,29,34)(H,30,33)
InChIKeyBLILGRABZDLMSY-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.81
Rot. Bonds8

About 4-[[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclopropylamino]methyl]benzamide

4-[[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclopropylamino]methyl]benzamide (PubChem CID 46568088) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is 4-[[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclopropylamino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclopropylamino]methyl]benzamide
PubChem CID46568088
Molecular FormulaC26H26FN5O2
Molecular Weight459.53 g/mol
Exact Mass459.21
IUPAC Name4-[[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclopropylamino]methyl]benzamide
SMILESCc1c(C#N)c(NC(=O)CN(Cc2ccc(C(N)=O)cc2)C2CC2)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C26H26FN5O2/c1-16-17(2)32(22-9-7-20(27)8-10-22)26(23(16)13-28)30-24(33)15-31(21-11-12-21)14-18-3-5-19(6-4-18)25(29)34/h3-10,21H,11-12,14-15H2,1-2H3,(H2,29,34)(H,30,33)
InChIKeyBLILGRABZDLMSY-UHFFFAOYSA-N
XLogP3.81
TPSA104.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclopropylamino]methyl]benzamide with MolForge

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Related Compounds

2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide
CID 35802212
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(N-methylanilino)acetamide
CID 46687449
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 16595259
4-[[cyclopropyl-[2-(2,5-difluoroanilino)-2-oxoethyl]amino]methyl]benzamide
CID 46568070
N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]acetamide
CID 52675487
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 46679583
[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 33499928
2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-(4-methylphenyl)acetamide
CID 8872677
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetamide
CID 26649156
(3S)-2-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 24585855
(3R)-2-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 25336149
2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide
CID 38121495

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclopropylamino]methyl]benzamide?
The IUPAC name of 4-[[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclopropylamino]methyl]benzamide (CID 46568088) is 4-[[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclopropylamino]methyl]benzamide.
What is the SMILES notation for 4-[[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclopropylamino]methyl]benzamide?
The canonical SMILES for 4-[[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclopropylamino]methyl]benzamide is Cc1c(C#N)c(NC(=O)CN(Cc2ccc(C(N)=O)cc2)C2CC2)n(-c2ccc(F)cc2)c1C.
What is the InChIKey of 4-[[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclopropylamino]methyl]benzamide?
The InChIKey is BLILGRABZDLMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2/c1-16-17(2)32(22-9-7-20(27)8-10-22)26(23(16)13-28)30-24(33)15-31(21-11-12-21)14-18-3-5-19(6-4-18)25(29)34/h3-10,21H,11-12,14-15H2,1-2H3,(H2,29,34)(H,30,33).
What are the key properties of 4-[[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclopropylamino]methyl]benzamide?
4-[[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclopropylamino]methyl]benzamide has a molecular weight of 459.53 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-cyclopropylamino]methyl]benzamide is sourced from PubChem (CID 46568088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).