N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide

C23H19ClFN7O — CID 134178556

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2cc(F)c3ncc(Cl)cc3c2)nc1C#N
InChIInChI=1S/C23H19ClFN7O/c1-12-3-21(27)30-13(2)17(12)9-29-23(33)18-11-32(31-20(18)7-26)10-14-4-15-6-16(24)8-28-22(15)19(25)5-14/h3-6,8,11H,9-10H2,1-2H3,(H2,27,30)(H,29,33)
InChIKeyRXZGWIZLIKYBPD-UHFFFAOYSA-N
MW463.90 g/mol
LogP3.67
Rot. Bonds5

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide (PubChem CID 134178556) has the molecular formula C23H19ClFN7O and a molecular weight of 463.90 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide
PubChem CID134178556
Molecular FormulaC23H19ClFN7O
Molecular Weight463.90 g/mol
Exact Mass463.13
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2cc(F)c3ncc(Cl)cc3c2)nc1C#N
InChIInChI=1S/C23H19ClFN7O/c1-12-3-21(27)30-13(2)17(12)9-29-23(33)18-11-32(31-20(18)7-26)10-14-4-15-6-16(24)8-28-22(15)19(25)5-14/h3-6,8,11H,9-10H2,1-2H3,(H2,27,30)(H,29,33)
InChIKeyRXZGWIZLIKYBPD-UHFFFAOYSA-N
XLogP3.67
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 53.67
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-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide (CID 134178556) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2cc(F)c3ncc(Cl)cc3c2)nc1C#N.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide?
The InChIKey is RXZGWIZLIKYBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN7O/c1-12-3-21(27)30-13(2)17(12)9-29-23(33)18-11-32(31-20(18)7-26)10-14-4-15-6-16(24)8-28-22(15)19(25)5-14/h3-6,8,11H,9-10H2,1-2H3,(H2,27,30)(H,29,33).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide has a molecular weight of 463.90 g/mol, XLogP of 3.67, 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-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide is sourced from PubChem (CID 134178556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).