N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[(3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide

C23H21N7O — CID 134178090

IUPACN-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[(3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide
SMILESCc1cnc2ccc(Cn3cc(C(=O)NCc4ccc(N)nc4C)c(C#N)n3)cc2c1
InChIInChI=1S/C23H21N7O/c1-14-7-18-8-16(3-5-20(18)26-10-14)12-30-13-19(21(9-24)29-30)23(31)27-11-17-4-6-22(25)28-15(17)2/h3-8,10,13H,11-12H2,1-2H3,(H2,25,28)(H,27,31)
InChIKeyVLKMZUJBTBGDEX-UHFFFAOYSA-N
MW411.47 g/mol
LogP2.88
Rot. Bonds5

About N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[(3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide

N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[(3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide (PubChem CID 134178090) has the molecular formula C23H21N7O and a molecular weight of 411.47 g/mol. Its IUPAC name is N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[(3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[(3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide
PubChem CID134178090
Molecular FormulaC23H21N7O
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC NameN-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[(3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide
SMILESCc1cnc2ccc(Cn3cc(C(=O)NCc4ccc(N)nc4C)c(C#N)n3)cc2c1
InChIInChI=1S/C23H21N7O/c1-14-7-18-8-16(3-5-20(18)26-10-14)12-30-13-19(21(9-24)29-30)23(31)27-11-17-4-6-22(25)28-15(17)2/h3-8,10,13H,11-12H2,1-2H3,(H2,25,28)(H,27,31)
InChIKeyVLKMZUJBTBGDEX-UHFFFAOYSA-N
XLogP2.88
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[(3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[(3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide (CID 134178090) is N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[(3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[(3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[(3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide is Cc1cnc2ccc(Cn3cc(C(=O)NCc4ccc(N)nc4C)c(C#N)n3)cc2c1.
What is the InChIKey of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[(3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is VLKMZUJBTBGDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O/c1-14-7-18-8-16(3-5-20(18)26-10-14)12-30-13-19(21(9-24)29-30)23(31)27-11-17-4-6-22(25)28-15(17)2/h3-8,10,13H,11-12H2,1-2H3,(H2,25,28)(H,27,31).
What are the key properties of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[(3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide?
N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[(3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 411.47 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[(3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 134178090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).