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

C23H20F4N6O — CID 58081320

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2cc(C(F)(F)F)c3cc(F)ccc3n2)c1
InChIInChI=1S/C23H20F4N6O/c1-12-5-21(28)31-13(2)18(12)9-29-22(34)14-8-30-33(10-14)11-16-7-19(23(25,26)27)17-6-15(24)3-4-20(17)32-16/h3-8,10H,9,11H2,1-2H3,(H2,28,31)(H,29,34)
InChIKeyGWWXECIWSOTRAV-UHFFFAOYSA-N
MW472.45 g/mol
LogP4.16
Rot. Bonds5

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

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide (PubChem CID 58081320) has the molecular formula C23H20F4N6O and a molecular weight of 472.45 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide
PubChem CID58081320
Molecular FormulaC23H20F4N6O
Molecular Weight472.45 g/mol
Exact Mass472.16
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2cc(C(F)(F)F)c3cc(F)ccc3n2)c1
InChIInChI=1S/C23H20F4N6O/c1-12-5-21(28)31-13(2)18(12)9-29-22(34)14-8-30-33(10-14)11-16-7-19(23(25,26)27)17-6-15(24)3-4-20(17)32-16/h3-8,10H,9,11H2,1-2H3,(H2,28,31)(H,29,34)
InChIKeyGWWXECIWSOTRAV-UHFFFAOYSA-N
XLogP4.16
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 54.16
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-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide (CID 58081320) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2cc(C(F)(F)F)c3cc(F)ccc3n2)c1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide?
The InChIKey is GWWXECIWSOTRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N6O/c1-12-5-21(28)31-13(2)18(12)9-29-22(34)14-8-30-33(10-14)11-16-7-19(23(25,26)27)17-6-15(24)3-4-20(17)32-16/h3-8,10H,9,11H2,1-2H3,(H2,28,31)(H,29,34).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide has a molecular weight of 472.45 g/mol, XLogP of 4.16, 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-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 58081320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).