N-[2-(diaminomethylideneamino)ethyl]-4-[(2,4-difluorobenzoyl)amino]-1-methylpyrrole-2-carboxamide

C16H18F2N6O2 — CID 59682177

IUPACN-[2-(diaminomethylideneamino)ethyl]-4-[(2,4-difluorobenzoyl)amino]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2ccc(F)cc2F)cc1C(=O)NCCN=C(N)N
InChIInChI=1S/C16H18F2N6O2/c1-24-8-10(7-13(24)15(26)21-4-5-22-16(19)20)23-14(25)11-3-2-9(17)6-12(11)18/h2-3,6-8H,4-5H2,1H3,(H,21,26)(H,23,25)(H4,19,20,22)
InChIKeyXCRALXZLNGCPDB-UHFFFAOYSA-N
MW364.36 g/mol
LogP0.56
Rot. Bonds6

About N-[2-(diaminomethylideneamino)ethyl]-4-[(2,4-difluorobenzoyl)amino]-1-methylpyrrole-2-carboxamide

N-[2-(diaminomethylideneamino)ethyl]-4-[(2,4-difluorobenzoyl)amino]-1-methylpyrrole-2-carboxamide (PubChem CID 59682177) has the molecular formula C16H18F2N6O2 and a molecular weight of 364.36 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)ethyl]-4-[(2,4-difluorobenzoyl)amino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(diaminomethylideneamino)ethyl]-4-[(2,4-difluorobenzoyl)amino]-1-methylpyrrole-2-carboxamide
PubChem CID59682177
Molecular FormulaC16H18F2N6O2
Molecular Weight364.36 g/mol
Exact Mass364.15
IUPAC NameN-[2-(diaminomethylideneamino)ethyl]-4-[(2,4-difluorobenzoyl)amino]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2ccc(F)cc2F)cc1C(=O)NCCN=C(N)N
InChIInChI=1S/C16H18F2N6O2/c1-24-8-10(7-13(24)15(26)21-4-5-22-16(19)20)23-14(25)11-3-2-9(17)6-12(11)18/h2-3,6-8H,4-5H2,1H3,(H,21,26)(H,23,25)(H4,19,20,22)
InChIKeyXCRALXZLNGCPDB-UHFFFAOYSA-N
XLogP0.56
TPSA127.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide
CID 6918408
4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 45259804
4-amino-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide
CID 85397824
4-amino-N-[5-[2-[[amino-(hydroxyamino)methylidene]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 142656969
4-[(2,4-difluorobenzoyl)amino]-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide
CID 163469220
3-(2-chloroprop-2-enoylamino)-N-[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrazole-5-carboxamide
CID 57295848
4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(diaminomethylideneamino)propyl]-1-methylpyrrole-2-carboxamide
CID 10305013
2,4-difluoro-N-(1-methyl-6-oxo-3-pyridinyl)benzamide
CID 47067429
4-[[4-[[4-[(2-chloroethylamino)-(4-propylbenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide
CID 22115041
4-amino-N-[5-(2-aminoethylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 69176970
4-amino-1-methyl-N-[1-methyl-5-[2-[(N'-methylcarbamimidoyl)amino]ethylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 70120898
2-[4-[4-[2-[4-[2-[4-[2-(2,4-difluorophenyl)-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrol-2-yl]-4-oxobutyl]guanidine
CID 58357283

Frequently Asked Questions

What is the IUPAC name of N-[2-(diaminomethylideneamino)ethyl]-4-[(2,4-difluorobenzoyl)amino]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[2-(diaminomethylideneamino)ethyl]-4-[(2,4-difluorobenzoyl)amino]-1-methylpyrrole-2-carboxamide (CID 59682177) is N-[2-(diaminomethylideneamino)ethyl]-4-[(2,4-difluorobenzoyl)amino]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(diaminomethylideneamino)ethyl]-4-[(2,4-difluorobenzoyl)amino]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[2-(diaminomethylideneamino)ethyl]-4-[(2,4-difluorobenzoyl)amino]-1-methylpyrrole-2-carboxamide is Cn1cc(NC(=O)c2ccc(F)cc2F)cc1C(=O)NCCN=C(N)N.
What is the InChIKey of N-[2-(diaminomethylideneamino)ethyl]-4-[(2,4-difluorobenzoyl)amino]-1-methylpyrrole-2-carboxamide?
The InChIKey is XCRALXZLNGCPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N6O2/c1-24-8-10(7-13(24)15(26)21-4-5-22-16(19)20)23-14(25)11-3-2-9(17)6-12(11)18/h2-3,6-8H,4-5H2,1H3,(H,21,26)(H,23,25)(H4,19,20,22).
What are the key properties of N-[2-(diaminomethylideneamino)ethyl]-4-[(2,4-difluorobenzoyl)amino]-1-methylpyrrole-2-carboxamide?
N-[2-(diaminomethylideneamino)ethyl]-4-[(2,4-difluorobenzoyl)amino]-1-methylpyrrole-2-carboxamide has a molecular weight of 364.36 g/mol, XLogP of 0.56, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diaminomethylideneamino)ethyl]-4-[(2,4-difluorobenzoyl)amino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 59682177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).