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

C22H18ClN7O — CID 134178076

IUPACN-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide
SMILESCc1nc(N)ccc1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C#N
InChIInChI=1S/C22H18ClN7O/c1-13-15(3-5-21(25)28-13)9-27-22(31)18-12-30(29-20(18)8-24)11-14-2-4-19-16(6-14)7-17(23)10-26-19/h2-7,10,12H,9,11H2,1H3,(H2,25,28)(H,27,31)
InChIKeyOMXOVARZDRTMGD-UHFFFAOYSA-N
MW431.89 g/mol
LogP3.22
Rot. Bonds5

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

N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide (PubChem CID 134178076) has the molecular formula C22H18ClN7O and a molecular weight of 431.89 g/mol. Its IUPAC name is N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide
PubChem CID134178076
Molecular FormulaC22H18ClN7O
Molecular Weight431.89 g/mol
Exact Mass431.13
IUPAC NameN-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide
SMILESCc1nc(N)ccc1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C#N
InChIInChI=1S/C22H18ClN7O/c1-13-15(3-5-21(25)28-13)9-27-22(31)18-12-30(29-20(18)8-24)11-14-2-4-19-16(6-14)7-17(23)10-26-19/h2-7,10,12H,9,11H2,1H3,(H2,25,28)(H,27,31)
InChIKeyOMXOVARZDRTMGD-UHFFFAOYSA-N
XLogP3.22
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.89
LogP ≤ 53.22
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]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide?
The IUPAC name of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide (CID 134178076) is N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide.
What is the SMILES notation for N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide?
The canonical SMILES for N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide is Cc1nc(N)ccc1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C#N.
What is the InChIKey of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide?
The InChIKey is OMXOVARZDRTMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN7O/c1-13-15(3-5-21(25)28-13)9-27-22(31)18-12-30(29-20(18)8-24)11-14-2-4-19-16(6-14)7-17(23)10-26-19/h2-7,10,12H,9,11H2,1H3,(H2,25,28)(H,27,31).
What are the key properties of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide?
N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide has a molecular weight of 431.89 g/mol, XLogP of 3.22, 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]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide is sourced from PubChem (CID 134178076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).