N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide

C25H22N8O — CID 134178052

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide
SMILESCc1cnc2c(C#N)cc(Cn3cc(C(=O)NCc4c(C)cc(N)nc4C)c(C#N)n3)cc2c1
InChIInChI=1S/C25H22N8O/c1-14-4-18-6-17(7-19(8-26)24(18)29-10-14)12-33-13-21(22(9-27)32-33)25(34)30-11-20-15(2)5-23(28)31-16(20)3/h4-7,10,13H,11-12H2,1-3H3,(H2,28,31)(H,30,34)
InChIKeyPPOODUNSOSWLJJ-UHFFFAOYSA-N
MW450.51 g/mol
LogP3.06
Rot. Bonds5

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide (PubChem CID 134178052) has the molecular formula C25H22N8O and a molecular weight of 450.51 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide
PubChem CID134178052
Molecular FormulaC25H22N8O
Molecular Weight450.51 g/mol
Exact Mass450.19
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide
SMILESCc1cnc2c(C#N)cc(Cn3cc(C(=O)NCc4c(C)cc(N)nc4C)c(C#N)n3)cc2c1
InChIInChI=1S/C25H22N8O/c1-14-4-18-6-17(7-19(8-26)24(18)29-10-14)12-33-13-21(22(9-27)32-33)25(34)30-11-20-15(2)5-23(28)31-16(20)3/h4-7,10,13H,11-12H2,1-3H3,(H2,28,31)(H,30,34)
InChIKeyPPOODUNSOSWLJJ-UHFFFAOYSA-N
XLogP3.06
TPSA146.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide (CID 134178052) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide is Cc1cnc2c(C#N)cc(Cn3cc(C(=O)NCc4c(C)cc(N)nc4C)c(C#N)n3)cc2c1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is PPOODUNSOSWLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8O/c1-14-4-18-6-17(7-19(8-26)24(18)29-10-14)12-33-13-21(22(9-27)32-33)25(34)30-11-20-15(2)5-23(28)31-16(20)3/h4-7,10,13H,11-12H2,1-3H3,(H2,28,31)(H,30,34).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 450.51 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 134178052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).