2-amino-N-[1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

C25H21F4N5O — CID 166710064

IUPAC2-amino-N-[1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)C(C)c3ccc(F)cn3)ccc2nc1N
InChIInChI=1S/C25H21F4N5O/c1-14-9-17-10-16(3-7-22(17)33-23(14)30)24(35)34(15(2)21-8-5-19(26)12-32-21)13-20-6-4-18(11-31-20)25(27,28)29/h3-12,15H,13H2,1-2H3,(H2,30,33)
InChIKeyZIRCVPCMJOXEJA-UHFFFAOYSA-N
MW483.47 g/mol
LogP5.48
Rot. Bonds5

About 2-amino-N-[1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

2-amino-N-[1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (PubChem CID 166710064) has the molecular formula C25H21F4N5O and a molecular weight of 483.47 g/mol. Its IUPAC name is 2-amino-N-[1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-[1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
PubChem CID166710064
Molecular FormulaC25H21F4N5O
Molecular Weight483.47 g/mol
Exact Mass483.17
IUPAC Name2-amino-N-[1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)C(C)c3ccc(F)cn3)ccc2nc1N
InChIInChI=1S/C25H21F4N5O/c1-14-9-17-10-16(3-7-22(17)33-23(14)30)24(35)34(15(2)21-8-5-19(26)12-32-21)13-20-6-4-18(11-31-20)25(27,28)29/h3-12,15H,13H2,1-2H3,(H2,30,33)
InChIKeyZIRCVPCMJOXEJA-UHFFFAOYSA-N
XLogP5.48
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.47
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The IUPAC name of 2-amino-N-[1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (CID 166710064) is 2-amino-N-[1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.
What is the SMILES notation for 2-amino-N-[1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The canonical SMILES for 2-amino-N-[1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)C(C)c3ccc(F)cn3)ccc2nc1N.
What is the InChIKey of 2-amino-N-[1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The InChIKey is ZIRCVPCMJOXEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N5O/c1-14-9-17-10-16(3-7-22(17)33-23(14)30)24(35)34(15(2)21-8-5-19(26)12-32-21)13-20-6-4-18(11-31-20)25(27,28)29/h3-12,15H,13H2,1-2H3,(H2,30,33).
What are the key properties of 2-amino-N-[1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
2-amino-N-[1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide has a molecular weight of 483.47 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is sourced from PubChem (CID 166710064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).