N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(E)-3-(5-chloro-2-ethynyl-3-pyridinyl)-2-methylprop-2-enyl]-3-cyanopyrazole-4-carboxamide

C24H22ClN7O — CID 138658735

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(E)-3-(5-chloro-2-ethynyl-3-pyridinyl)-2-methylprop-2-enyl]-3-cyanopyrazole-4-carboxamide
SMILESC#Cc1ncc(Cl)cc1/C=C(\C)Cn1cc(C(=O)NCc2c(C)cc(N)nc2C)c(C#N)n1
InChIInChI=1S/C24H22ClN7O/c1-5-21-17(8-18(25)10-28-21)6-14(2)12-32-13-20(22(9-26)31-32)24(33)29-11-19-15(3)7-23(27)30-16(19)4/h1,6-8,10,13H,11-12H2,2-4H3,(H2,27,30)(H,29,33)/b14-6+
InChIKeyAFMABJQMGBPDHP-MKMNVTDBSA-N
MW459.94 g/mol
LogP3.41
Rot. Bonds6

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(E)-3-(5-chloro-2-ethynyl-3-pyridinyl)-2-methylprop-2-enyl]-3-cyanopyrazole-4-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(E)-3-(5-chloro-2-ethynyl-3-pyridinyl)-2-methylprop-2-enyl]-3-cyanopyrazole-4-carboxamide (PubChem CID 138658735) has the molecular formula C24H22ClN7O and a molecular weight of 459.94 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(E)-3-(5-chloro-2-ethynyl-3-pyridinyl)-2-methylprop-2-enyl]-3-cyanopyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(E)-3-(5-chloro-2-ethynyl-3-pyridinyl)-2-methylprop-2-enyl]-3-cyanopyrazole-4-carboxamide
PubChem CID138658735
Molecular FormulaC24H22ClN7O
Molecular Weight459.94 g/mol
Exact Mass459.16
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(E)-3-(5-chloro-2-ethynyl-3-pyridinyl)-2-methylprop-2-enyl]-3-cyanopyrazole-4-carboxamide
SMILESC#Cc1ncc(Cl)cc1/C=C(\C)Cn1cc(C(=O)NCc2c(C)cc(N)nc2C)c(C#N)n1
InChIInChI=1S/C24H22ClN7O/c1-5-21-17(8-18(25)10-28-21)6-14(2)12-32-13-20(22(9-26)31-32)24(33)29-11-19-15(3)7-23(27)30-16(19)4/h1,6-8,10,13H,11-12H2,2-4H3,(H2,27,30)(H,29,33)/b14-6+
InChIKeyAFMABJQMGBPDHP-MKMNVTDBSA-N
XLogP3.41
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(E)-3-(5-chloro-2-ethynyl-3-pyridinyl)-2-methylprop-2-enyl]-3-cyanopyrazole-4-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(E)-3-(5-chloro-2-ethynyl-3-pyridinyl)-2-methylprop-2-enyl]-3-cyanopyrazole-4-carboxamide (CID 138658735) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(E)-3-(5-chloro-2-ethynyl-3-pyridinyl)-2-methylprop-2-enyl]-3-cyanopyrazole-4-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(E)-3-(5-chloro-2-ethynyl-3-pyridinyl)-2-methylprop-2-enyl]-3-cyanopyrazole-4-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(E)-3-(5-chloro-2-ethynyl-3-pyridinyl)-2-methylprop-2-enyl]-3-cyanopyrazole-4-carboxamide is C#Cc1ncc(Cl)cc1/C=C(\C)Cn1cc(C(=O)NCc2c(C)cc(N)nc2C)c(C#N)n1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(E)-3-(5-chloro-2-ethynyl-3-pyridinyl)-2-methylprop-2-enyl]-3-cyanopyrazole-4-carboxamide?
The InChIKey is AFMABJQMGBPDHP-MKMNVTDBSA-N. The full InChI is InChI=1S/C24H22ClN7O/c1-5-21-17(8-18(25)10-28-21)6-14(2)12-32-13-20(22(9-26)31-32)24(33)29-11-19-15(3)7-23(27)30-16(19)4/h1,6-8,10,13H,11-12H2,2-4H3,(H2,27,30)(H,29,33)/b14-6+.
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(E)-3-(5-chloro-2-ethynyl-3-pyridinyl)-2-methylprop-2-enyl]-3-cyanopyrazole-4-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(E)-3-(5-chloro-2-ethynyl-3-pyridinyl)-2-methylprop-2-enyl]-3-cyanopyrazole-4-carboxamide has a molecular weight of 459.94 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(E)-3-(5-chloro-2-ethynyl-3-pyridinyl)-2-methylprop-2-enyl]-3-cyanopyrazole-4-carboxamide is sourced from PubChem (CID 138658735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).