6-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-prop-2-ynylpyridine-3-carboxamide

C17H15ClFN3O — CID 133431133

IUPAC6-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-prop-2-ynylpyridine-3-carboxamide
SMILESC#CCNC(=O)c1ccc(N(C)Cc2ccc(Cl)c(F)c2)nc1
InChIInChI=1S/C17H15ClFN3O/c1-3-8-20-17(23)13-5-7-16(21-10-13)22(2)11-12-4-6-14(18)15(19)9-12/h1,4-7,9-10H,8,11H2,2H3,(H,20,23)
InChIKeyOUKIAVLXROYSSK-UHFFFAOYSA-N
MW331.78 g/mol
LogP2.87
Rot. Bonds5

About 6-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-prop-2-ynylpyridine-3-carboxamide

6-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-prop-2-ynylpyridine-3-carboxamide (PubChem CID 133431133) has the molecular formula C17H15ClFN3O and a molecular weight of 331.78 g/mol. Its IUPAC name is 6-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-prop-2-ynylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-prop-2-ynylpyridine-3-carboxamide
PubChem CID133431133
Molecular FormulaC17H15ClFN3O
Molecular Weight331.78 g/mol
Exact Mass331.09
IUPAC Name6-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-prop-2-ynylpyridine-3-carboxamide
SMILESC#CCNC(=O)c1ccc(N(C)Cc2ccc(Cl)c(F)c2)nc1
InChIInChI=1S/C17H15ClFN3O/c1-3-8-20-17(23)13-5-7-16(21-10-13)22(2)11-12-4-6-14(18)15(19)9-12/h1,4-7,9-10H,8,11H2,2H3,(H,20,23)
InChIKeyOUKIAVLXROYSSK-UHFFFAOYSA-N
XLogP2.87
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[[3-(dimethylamino)phenyl]methyl-methylamino]-N-prop-2-ynylpyridine-3-carboxamide
CID 133385812
6-[[2-(dimethylamino)pyrimidin-5-yl]methyl-methylamino]-N-prop-2-ynylpyridine-3-carboxamide
CID 133460307
6-[methyl(pyrazin-2-ylmethyl)amino]-N-prop-2-ynylpyridine-3-carboxamide
CID 133449042
6-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-N-prop-2-ynylpyridine-3-carboxamide
CID 133430962
6-[benzyl(methyl)amino]-N-(3-chloro-4-fluorophenyl)pyridine-3-carboxamide
CID 109156302
6-[(4-chloro-3-fluorophenyl)methyl-methylamino]pyrazine-2-carboxamide
CID 133431049
4-chloro-3-fluoro-N-methyl-N-prop-2-ynylbenzamide
CID 100610965
6-[benzyl(methyl)amino]-N-[2-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 109156314
6-[butyl(methyl)amino]-N-[(2-fluorophenyl)methyl]pyridine-3-carboxamide
CID 109156545
4-(18F)fluoro-N-prop-2-ynyl(18F)benzamide
CID 87412012
2-(4-chloro-3-fluorophenyl)-1-(6-chloro-3-pyridinyl)ethanone
CID 114012626
N-[(4-chloro-3-fluorophenyl)methyl]-3-fluoro-N-methylpyridine-4-carboxamide
CID 118740695

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-prop-2-ynylpyridine-3-carboxamide?
The IUPAC name of 6-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-prop-2-ynylpyridine-3-carboxamide (CID 133431133) is 6-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-prop-2-ynylpyridine-3-carboxamide.
What is the SMILES notation for 6-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-prop-2-ynylpyridine-3-carboxamide?
The canonical SMILES for 6-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-prop-2-ynylpyridine-3-carboxamide is C#CCNC(=O)c1ccc(N(C)Cc2ccc(Cl)c(F)c2)nc1.
What is the InChIKey of 6-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-prop-2-ynylpyridine-3-carboxamide?
The InChIKey is OUKIAVLXROYSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O/c1-3-8-20-17(23)13-5-7-16(21-10-13)22(2)11-12-4-6-14(18)15(19)9-12/h1,4-7,9-10H,8,11H2,2H3,(H,20,23).
What are the key properties of 6-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-prop-2-ynylpyridine-3-carboxamide?
6-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-prop-2-ynylpyridine-3-carboxamide has a molecular weight of 331.78 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-prop-2-ynylpyridine-3-carboxamide is sourced from PubChem (CID 133431133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).