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

C25H21F4N5O — CID 156830880

IUPAC2-amino-N-[(1R)-1-(6-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@H](C)c3cccc(F)n3)ccc2nc1N
InChIInChI=1S/C25H21F4N5O/c1-14-10-17-11-16(6-9-21(17)33-23(14)30)24(35)34(15(2)20-4-3-5-22(26)32-20)13-19-8-7-18(12-31-19)25(27,28)29/h3-12,15H,13H2,1-2H3,(H2,30,33)/t15-/m1/s1
InChIKeyXRJOORJDQGFTTI-OAHLLOKOSA-N
MW483.47 g/mol
LogP5.48
Rot. Bonds5

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

2-amino-N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (PubChem CID 156830880) has the molecular formula C25H21F4N5O and a molecular weight of 483.47 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
PubChem CID156830880
Molecular FormulaC25H21F4N5O
Molecular Weight483.47 g/mol
Exact Mass483.17
IUPAC Name2-amino-N-[(1R)-1-(6-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@H](C)c3cccc(F)n3)ccc2nc1N
InChIInChI=1S/C25H21F4N5O/c1-14-10-17-11-16(6-9-21(17)33-23(14)30)24(35)34(15(2)20-4-3-5-22(26)32-20)13-19-8-7-18(12-31-19)25(27,28)29/h3-12,15H,13H2,1-2H3,(H2,30,33)/t15-/m1/s1
InChIKeyXRJOORJDQGFTTI-OAHLLOKOSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The IUPAC name of 2-amino-N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (CID 156830880) is 2-amino-N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.
What is the SMILES notation for 2-amino-N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The canonical SMILES for 2-amino-N-[(1R)-1-(6-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@H](C)c3cccc(F)n3)ccc2nc1N.
What is the InChIKey of 2-amino-N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The InChIKey is XRJOORJDQGFTTI-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H21F4N5O/c1-14-10-17-11-16(6-9-21(17)33-23(14)30)24(35)34(15(2)20-4-3-5-22(26)32-20)13-19-8-7-18(12-31-19)25(27,28)29/h3-12,15H,13H2,1-2H3,(H2,30,33)/t15-/m1/s1.
What are the key properties of 2-amino-N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
2-amino-N-[(1R)-1-(6-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-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is sourced from PubChem (CID 156830880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).