N-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-chloropyridine-3-carboxamide

C17H21ClN4O — CID 5041390

IUPACN-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-chloropyridine-3-carboxamide
SMILESCc1cc(C=NNC(=O)c2cccnc2Cl)c(C)n1C(C)(C)C
InChIInChI=1S/C17H21ClN4O/c1-11-9-13(12(2)22(11)17(3,4)5)10-20-21-16(23)14-7-6-8-19-15(14)18/h6-10H,1-5H3,(H,21,23)
InChIKeySNLFHGFQSVBUIP-UHFFFAOYSA-N
MW332.84 g/mol
LogP3.67
Rot. Bonds3

About N-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-chloropyridine-3-carboxamide

N-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-chloropyridine-3-carboxamide (PubChem CID 5041390) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is N-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-chloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-chloropyridine-3-carboxamide
PubChem CID5041390
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC NameN-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-chloropyridine-3-carboxamide
SMILESCc1cc(C=NNC(=O)c2cccnc2Cl)c(C)n1C(C)(C)C
InChIInChI=1S/C17H21ClN4O/c1-11-9-13(12(2)22(11)17(3,4)5)10-20-21-16(23)14-7-6-8-19-15(14)18/h6-10H,1-5H3,(H,21,23)
InChIKeySNLFHGFQSVBUIP-UHFFFAOYSA-N
XLogP3.67
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-chloropyridine-3-carboxamide
CID 3414737
2-chloro-N-[[4-(dimethylamino)phenyl]methylideneamino]pyridine-3-carboxamide
CID 4592443
2-chloro-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 50857638
2-chloro-N-[(2,4-diethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 3933448
N-[(5-bromo-2,4-diethoxyphenyl)methylideneamino]-2-chloropyridine-3-carboxamide
CID 3948265
2-chloro-N-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 3300926
2-chloro-N-[(4-hydroxy-3-iodophenyl)methylideneamino]pyridine-3-carboxamide
CID 4036296
ethyl 2-[2,6-dichloro-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3925108
2-chloro-N-[(3-methyl-4-morpholin-4-ylphenyl)methylideneamino]pyridine-3-carboxamide
CID 3387256
2-chloro-N-[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 135821657
2-chloro-N-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]pyridine-3-carboxamide
CID 3969899
N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide
CID 19060999

Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-chloropyridine-3-carboxamide?
The IUPAC name of N-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-chloropyridine-3-carboxamide (CID 5041390) is N-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-chloropyridine-3-carboxamide.
What is the SMILES notation for N-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-chloropyridine-3-carboxamide?
The canonical SMILES for N-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-chloropyridine-3-carboxamide is Cc1cc(C=NNC(=O)c2cccnc2Cl)c(C)n1C(C)(C)C.
What is the InChIKey of N-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-chloropyridine-3-carboxamide?
The InChIKey is SNLFHGFQSVBUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-11-9-13(12(2)22(11)17(3,4)5)10-20-21-16(23)14-7-6-8-19-15(14)18/h6-10H,1-5H3,(H,21,23).
What are the key properties of N-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-chloropyridine-3-carboxamide?
N-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-chloropyridine-3-carboxamide has a molecular weight of 332.84 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-chloropyridine-3-carboxamide is sourced from PubChem (CID 5041390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).