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

C22H18F4N6O — CID 58081343

IUPACN-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide
SMILESCc1nc(N)ccc1CNC(=O)c1cnn(Cc2cc(C(F)(F)F)c3cc(F)ccc3n2)c1
InChIInChI=1S/C22H18F4N6O/c1-12-13(2-5-20(27)30-12)8-28-21(33)14-9-29-32(10-14)11-16-7-18(22(24,25)26)17-6-15(23)3-4-19(17)31-16/h2-7,9-10H,8,11H2,1H3,(H2,27,30)(H,28,33)
InChIKeyLRSBELBIYXLLQU-UHFFFAOYSA-N
MW458.42 g/mol
LogP3.85
Rot. Bonds5

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

N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide (PubChem CID 58081343) has the molecular formula C22H18F4N6O and a molecular weight of 458.42 g/mol. Its IUPAC name is N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide
PubChem CID58081343
Molecular FormulaC22H18F4N6O
Molecular Weight458.42 g/mol
Exact Mass458.15
IUPAC NameN-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide
SMILESCc1nc(N)ccc1CNC(=O)c1cnn(Cc2cc(C(F)(F)F)c3cc(F)ccc3n2)c1
InChIInChI=1S/C22H18F4N6O/c1-12-13(2-5-20(27)30-12)8-28-21(33)14-9-29-32(10-14)11-16-7-18(22(24,25)26)17-6-15(23)3-4-19(17)31-16/h2-7,9-10H,8,11H2,1H3,(H2,27,30)(H,28,33)
InChIKeyLRSBELBIYXLLQU-UHFFFAOYSA-N
XLogP3.85
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 53.85
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-methyl-3-pyridinyl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide (CID 58081343) is N-[(6-amino-2-methyl-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-methyl-3-pyridinyl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide is Cc1nc(N)ccc1CNC(=O)c1cnn(Cc2cc(C(F)(F)F)c3cc(F)ccc3n2)c1.
What is the InChIKey of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide?
The InChIKey is LRSBELBIYXLLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N6O/c1-12-13(2-5-20(27)30-12)8-28-21(33)14-9-29-32(10-14)11-16-7-18(22(24,25)26)17-6-15(23)3-4-19(17)31-16/h2-7,9-10H,8,11H2,1H3,(H2,27,30)(H,28,33).
What are the key properties of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide?
N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide has a molecular weight of 458.42 g/mol, XLogP of 3.85, 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-methyl-3-pyridinyl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 58081343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).