5-cyano-N-[3-(cyclopropanecarboximidoyl)-4-(iodophosphanylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide

C19H19IN5OP — CID 155482749

IUPAC5-cyano-N-[3-(cyclopropanecarboximidoyl)-4-(iodophosphanylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide
SMILES[H]/N=C(/c1cc(NC(=O)c2ncc(C#N)c(C)c2C)ccc1NPI)C1CC1
InChIInChI=1S/C19H19IN5OP/c1-10-11(2)18(23-9-13(10)8-21)19(26)24-14-5-6-16(25-27-20)15(7-14)17(22)12-3-4-12/h5-7,9,12,22,25,27H,3-4H2,1-2H3,(H,24,26)/b22-17+
InChIKeyBXRFCDZCEKZMEF-OQKWZONESA-N
MW491.27 g/mol
LogP4.96
Rot. Bonds6

About 5-cyano-N-[3-(cyclopropanecarboximidoyl)-4-(iodophosphanylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide

5-cyano-N-[3-(cyclopropanecarboximidoyl)-4-(iodophosphanylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide (PubChem CID 155482749) has the molecular formula C19H19IN5OP and a molecular weight of 491.27 g/mol. Its IUPAC name is 5-cyano-N-[3-(cyclopropanecarboximidoyl)-4-(iodophosphanylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[3-(cyclopropanecarboximidoyl)-4-(iodophosphanylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide
PubChem CID155482749
Molecular FormulaC19H19IN5OP
Molecular Weight491.27 g/mol
Exact Mass491.04
IUPAC Name5-cyano-N-[3-(cyclopropanecarboximidoyl)-4-(iodophosphanylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide
SMILES[H]/N=C(/c1cc(NC(=O)c2ncc(C#N)c(C)c2C)ccc1NPI)C1CC1
InChIInChI=1S/C19H19IN5OP/c1-10-11(2)18(23-9-13(10)8-21)19(26)24-14-5-6-16(25-27-20)15(7-14)17(22)12-3-4-12/h5-7,9,12,22,25,27H,3-4H2,1-2H3,(H,24,26)/b22-17+
InChIKeyBXRFCDZCEKZMEF-OQKWZONESA-N
XLogP4.96
TPSA101.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.27
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-cyano-N-[4-(iodophosphanylamino)-3-(2-oxo-1,3-oxazole-3-carboximidoyl)phenyl]-3-methylpyridine-2-carboxamide
CID 155482264
N-[4-amino-3-[(E)-3-cyclopropylprop-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide
CID 155481752
5-cyano-3,4-dimethyl-N-[4-(oxan-2-ylamino)-3-(pyrimidine-4-carboximidoyl)phenyl]pyridine-2-carboxamide
CID 155482263
N-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide
CID 155482169
N-[4-amino-3-(oxetane-3-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155482246
N-[4-amino-3-[(E)-4,4,4-trifluorobut-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide
CID 155574887
N-[4-amino-3-(1-methyl-2-oxopyridine-3-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide
CID 155482657
5-cyano-N-[3-[(E)-2-cyclopropylethenyl]-2H-indazol-5-yl]-3,4-dimethylpyridine-2-carboxamide
CID 155482160
5-cyano-N-[3-[(E)-2-cyclopropylethenyl]-1H-isoindol-5-yl]-3,4-dimethylpyridine-2-carboxamide
CID 167611840
N-(4-amino-3-fluoro-5-methanimidoylphenyl)-5-cyano-3,4-dimethylpyridine-2-carboxamide
CID 155482666
6-chloro-5-cyano-N-[3-(2,2-difluoroethanimidoyl)-4-(oxan-2-ylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide
CID 155481957
N-[4-amino-3-(3-cyclopropylbenzenecarboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155482000

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[3-(cyclopropanecarboximidoyl)-4-(iodophosphanylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide?
The IUPAC name of 5-cyano-N-[3-(cyclopropanecarboximidoyl)-4-(iodophosphanylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide (CID 155482749) is 5-cyano-N-[3-(cyclopropanecarboximidoyl)-4-(iodophosphanylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[3-(cyclopropanecarboximidoyl)-4-(iodophosphanylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide?
The canonical SMILES for 5-cyano-N-[3-(cyclopropanecarboximidoyl)-4-(iodophosphanylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide is [H]/N=C(/c1cc(NC(=O)c2ncc(C#N)c(C)c2C)ccc1NPI)C1CC1.
What is the InChIKey of 5-cyano-N-[3-(cyclopropanecarboximidoyl)-4-(iodophosphanylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide?
The InChIKey is BXRFCDZCEKZMEF-OQKWZONESA-N. The full InChI is InChI=1S/C19H19IN5OP/c1-10-11(2)18(23-9-13(10)8-21)19(26)24-14-5-6-16(25-27-20)15(7-14)17(22)12-3-4-12/h5-7,9,12,22,25,27H,3-4H2,1-2H3,(H,24,26)/b22-17+.
What are the key properties of 5-cyano-N-[3-(cyclopropanecarboximidoyl)-4-(iodophosphanylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide?
5-cyano-N-[3-(cyclopropanecarboximidoyl)-4-(iodophosphanylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide has a molecular weight of 491.27 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[3-(cyclopropanecarboximidoyl)-4-(iodophosphanylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 155482749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).