N-(3-amino-3-oxopropyl)-4-(2-fluoro-6-methylphenyl)-5-(2-phenylacetyl)-1H-pyrrole-3-carboxamide

C23H22FN3O3 — CID 171540080

IUPACN-(3-amino-3-oxopropyl)-4-(2-fluoro-6-methylphenyl)-5-(2-phenylacetyl)-1H-pyrrole-3-carboxamide
SMILESCc1cccc(F)c1-c1c(C(=O)NCCC(N)=O)c[nH]c1C(=O)Cc1ccccc1
InChIInChI=1S/C23H22FN3O3/c1-14-6-5-9-17(24)20(14)21-16(23(30)26-11-10-19(25)29)13-27-22(21)18(28)12-15-7-3-2-4-8-15/h2-9,13,27H,10-12H2,1H3,(H2,25,29)(H,26,30)
InChIKeyYWIBCVYWOPCSSN-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.16
Rot. Bonds8

About N-(3-amino-3-oxopropyl)-4-(2-fluoro-6-methylphenyl)-5-(2-phenylacetyl)-1H-pyrrole-3-carboxamide

N-(3-amino-3-oxopropyl)-4-(2-fluoro-6-methylphenyl)-5-(2-phenylacetyl)-1H-pyrrole-3-carboxamide (PubChem CID 171540080) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-4-(2-fluoro-6-methylphenyl)-5-(2-phenylacetyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-4-(2-fluoro-6-methylphenyl)-5-(2-phenylacetyl)-1H-pyrrole-3-carboxamide
PubChem CID171540080
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC NameN-(3-amino-3-oxopropyl)-4-(2-fluoro-6-methylphenyl)-5-(2-phenylacetyl)-1H-pyrrole-3-carboxamide
SMILESCc1cccc(F)c1-c1c(C(=O)NCCC(N)=O)c[nH]c1C(=O)Cc1ccccc1
InChIInChI=1S/C23H22FN3O3/c1-14-6-5-9-17(24)20(14)21-16(23(30)26-11-10-19(25)29)13-27-22(21)18(28)12-15-7-3-2-4-8-15/h2-9,13,27H,10-12H2,1H3,(H2,25,29)(H,26,30)
InChIKeyYWIBCVYWOPCSSN-UHFFFAOYSA-N
XLogP3.16
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-amino-3-oxopropyl)-4-(2-fluoro-6-methylphenyl)-5-[(4-piperidin-1-yl-2-pyridinyl)amino]-1H-pyrrole-3-carboxamide;chlorobenzene
CID 171539117
N-(3-amino-3-oxopropyl)-4-(2-fluorophenyl)-5-(1H-pyrrol-2-yl)-1H-pyrrole-3-carboxamide;chlorobenzene
CID 171539568
1-(4-fluoro-1H-indol-3-yl)-2-phenylethanone
CID 82792772
1-(2-amino-3-methylphenyl)-2-phenylethanone
CID 68579137
N-(3-amino-3-oxopropyl)-4-(2-fluorophenyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 171539942
N-(3-amino-3-oxopropyl)-3-bromo-2-fluorobenzamide
CID 106548051
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-fluoro-3-methylbenzamide
CID 81477532
N-(3-amino-3-oxopropyl)-2-benzylsulfanylbenzamide
CID 46897925
1-(2,3-difluoro-4-methylphenyl)-2-phenylethanone
CID 107512541
5-amino-N-(3-amino-3-oxopropyl)-2-methylbenzamide
CID 91141603
N-(4-amino-4-oxobutyl)-4-fluoro-2-methylbenzamide
CID 112702489
N-(3-amino-3-oxopropyl)-4-methyl-2-phenylsulfanylbenzamide
CID 75503685

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-4-(2-fluoro-6-methylphenyl)-5-(2-phenylacetyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-4-(2-fluoro-6-methylphenyl)-5-(2-phenylacetyl)-1H-pyrrole-3-carboxamide (CID 171540080) is N-(3-amino-3-oxopropyl)-4-(2-fluoro-6-methylphenyl)-5-(2-phenylacetyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-4-(2-fluoro-6-methylphenyl)-5-(2-phenylacetyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-4-(2-fluoro-6-methylphenyl)-5-(2-phenylacetyl)-1H-pyrrole-3-carboxamide is Cc1cccc(F)c1-c1c(C(=O)NCCC(N)=O)c[nH]c1C(=O)Cc1ccccc1.
What is the InChIKey of N-(3-amino-3-oxopropyl)-4-(2-fluoro-6-methylphenyl)-5-(2-phenylacetyl)-1H-pyrrole-3-carboxamide?
The InChIKey is YWIBCVYWOPCSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-14-6-5-9-17(24)20(14)21-16(23(30)26-11-10-19(25)29)13-27-22(21)18(28)12-15-7-3-2-4-8-15/h2-9,13,27H,10-12H2,1H3,(H2,25,29)(H,26,30).
What are the key properties of N-(3-amino-3-oxopropyl)-4-(2-fluoro-6-methylphenyl)-5-(2-phenylacetyl)-1H-pyrrole-3-carboxamide?
N-(3-amino-3-oxopropyl)-4-(2-fluoro-6-methylphenyl)-5-(2-phenylacetyl)-1H-pyrrole-3-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-4-(2-fluoro-6-methylphenyl)-5-(2-phenylacetyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 171540080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).