N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrazole-3-carboxamide

C23H20ClN7O — CID 134177940

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrazole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cc(C#N)n(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C23H20ClN7O/c1-13-5-22(26)29-14(2)19(13)11-28-23(32)21-8-18(9-25)31(30-21)12-15-3-4-20-16(6-15)7-17(24)10-27-20/h3-8,10H,11-12H2,1-2H3,(H2,26,29)(H,28,32)
InChIKeySHLOCLXTJRSXMR-UHFFFAOYSA-N
MW445.91 g/mol
LogP3.53
Rot. Bonds5

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrazole-3-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrazole-3-carboxamide (PubChem CID 134177940) has the molecular formula C23H20ClN7O and a molecular weight of 445.91 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrazole-3-carboxamide
PubChem CID134177940
Molecular FormulaC23H20ClN7O
Molecular Weight445.91 g/mol
Exact Mass445.14
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrazole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cc(C#N)n(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C23H20ClN7O/c1-13-5-22(26)29-14(2)19(13)11-28-23(32)21-8-18(9-25)31(30-21)12-15-3-4-20-16(6-15)7-17(24)10-27-20/h3-8,10H,11-12H2,1-2H3,(H2,26,29)(H,28,32)
InChIKeySHLOCLXTJRSXMR-UHFFFAOYSA-N
XLogP3.53
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrazole-3-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrazole-3-carboxamide (CID 134177940) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrazole-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrazole-3-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrazole-3-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1cc(C#N)n(Cc2ccc3ncc(Cl)cc3c2)n1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrazole-3-carboxamide?
The InChIKey is SHLOCLXTJRSXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O/c1-13-5-22(26)29-14(2)19(13)11-28-23(32)21-8-18(9-25)31(30-21)12-15-3-4-20-16(6-15)7-17(24)10-27-20/h3-8,10H,11-12H2,1-2H3,(H2,26,29)(H,28,32).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrazole-3-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrazole-3-carboxamide has a molecular weight of 445.91 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrazole-3-carboxamide is sourced from PubChem (CID 134177940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).