N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-methylpyrazole-4-carboxamide

C23H22ClFN6O — CID 134178759

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-methylpyrazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2cc(F)c3ncc(Cl)cc3c2)c1C
InChIInChI=1S/C23H22ClFN6O/c1-12-4-21(26)30-13(2)18(12)9-28-23(32)19-10-29-31(14(19)3)11-15-5-16-7-17(24)8-27-22(16)20(25)6-15/h4-8,10H,9,11H2,1-3H3,(H2,26,30)(H,28,32)
InChIKeyCYNHBILANSKHBL-UHFFFAOYSA-N
MW452.92 g/mol
LogP4.10
Rot. Bonds5

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-methylpyrazole-4-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-methylpyrazole-4-carboxamide (PubChem CID 134178759) has the molecular formula C23H22ClFN6O and a molecular weight of 452.92 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-methylpyrazole-4-carboxamide
PubChem CID134178759
Molecular FormulaC23H22ClFN6O
Molecular Weight452.92 g/mol
Exact Mass452.15
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-methylpyrazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2cc(F)c3ncc(Cl)cc3c2)c1C
InChIInChI=1S/C23H22ClFN6O/c1-12-4-21(26)30-13(2)18(12)9-28-23(32)19-10-29-31(14(19)3)11-15-5-16-7-17(24)8-27-22(16)20(25)6-15/h4-8,10H,9,11H2,1-3H3,(H2,26,30)(H,28,32)
InChIKeyCYNHBILANSKHBL-UHFFFAOYSA-N
XLogP4.10
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.10
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-chloro-8-fluoroquinolin-6-yl)methyl]-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-methylpyrazole-4-carboxamide (CID 134178759) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-methylpyrazole-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]-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-methylpyrazole-4-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2cc(F)c3ncc(Cl)cc3c2)c1C.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-methylpyrazole-4-carboxamide?
The InChIKey is CYNHBILANSKHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O/c1-12-4-21(26)30-13(2)18(12)9-28-23(32)19-10-29-31(14(19)3)11-15-5-16-7-17(24)8-27-22(16)20(25)6-15/h4-8,10H,9,11H2,1-3H3,(H2,26,30)(H,28,32).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-methylpyrazole-4-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-methylpyrazole-4-carboxamide has a molecular weight of 452.92 g/mol, XLogP of 4.10, 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-chloro-8-fluoroquinolin-6-yl)methyl]-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 134178759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).