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

C22H19ClF3N7O — CID 134178693

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)(F)F
InChIInChI=1S/C22H19ClF3N7O/c1-11-5-18(27)30-12(2)16(11)9-29-21(34)19-20(22(24,25)26)32-33(31-19)10-13-3-4-17-14(6-13)7-15(23)8-28-17/h3-8H,9-10H2,1-2H3,(H2,27,30)(H,29,34)
InChIKeyQVJZSLPTEPTTJN-UHFFFAOYSA-N
MW489.89 g/mol
LogP4.07
Rot. Bonds5

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

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxamide (PubChem CID 134178693) has the molecular formula C22H19ClF3N7O and a molecular weight of 489.89 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxamide
PubChem CID134178693
Molecular FormulaC22H19ClF3N7O
Molecular Weight489.89 g/mol
Exact Mass489.13
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)(F)F
InChIInChI=1S/C22H19ClF3N7O/c1-11-5-18(27)30-12(2)16(11)9-29-21(34)19-20(22(24,25)26)32-33(31-19)10-13-3-4-17-14(6-13)7-15(23)8-28-17/h3-8H,9-10H2,1-2H3,(H2,27,30)(H,29,34)
InChIKeyQVJZSLPTEPTTJN-UHFFFAOYSA-N
XLogP4.07
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.89
LogP ≤ 54.07
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]-2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxamide (CID 134178693) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)(F)F.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxamide?
The InChIKey is QVJZSLPTEPTTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N7O/c1-11-5-18(27)30-12(2)16(11)9-29-21(34)19-20(22(24,25)26)32-33(31-19)10-13-3-4-17-14(6-13)7-15(23)8-28-17/h3-8H,9-10H2,1-2H3,(H2,27,30)(H,29,34).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxamide has a molecular weight of 489.89 g/mol, XLogP of 4.07, 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]-2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxamide is sourced from PubChem (CID 134178693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).