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

C23H20ClF3N6O — CID 134178640

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cc(C(F)(F)F)n(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C23H20ClF3N6O/c1-12-5-21(28)31-13(2)17(12)10-30-22(34)19-8-20(23(25,26)27)33(32-19)11-14-3-4-18-15(6-14)7-16(24)9-29-18/h3-9H,10-11H2,1-2H3,(H2,28,31)(H,30,34)
InChIKeyDDSXVVAYYHCPAS-UHFFFAOYSA-N
MW488.90 g/mol
LogP4.68
Rot. Bonds5

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

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 134178640) has the molecular formula C23H20ClF3N6O and a molecular weight of 488.90 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID134178640
Molecular FormulaC23H20ClF3N6O
Molecular Weight488.90 g/mol
Exact Mass488.13
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cc(C(F)(F)F)n(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C23H20ClF3N6O/c1-12-5-21(28)31-13(2)17(12)10-30-22(34)19-8-20(23(25,26)27)33(32-19)11-14-3-4-18-15(6-14)7-16(24)9-29-18/h3-9H,10-11H2,1-2H3,(H2,28,31)(H,30,34)
InChIKeyDDSXVVAYYHCPAS-UHFFFAOYSA-N
XLogP4.68
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.90
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 134178640) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1cc(C(F)(F)F)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-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is DDSXVVAYYHCPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N6O/c1-12-5-21(28)31-13(2)17(12)10-30-22(34)19-8-20(23(25,26)27)33(32-19)11-14-3-4-18-15(6-14)7-16(24)9-29-18/h3-9H,10-11H2,1-2H3,(H2,28,31)(H,30,34).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 488.90 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 134178640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).