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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Related Compounds

N-(4-methyl-3-(1-methyl-7-(6-methylpyridin-3-ylamino)-2-oxo-1,2-dihydropyrimido(4,5-d)pyrimidin-3(4H)-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 11478363
N-(6-{2-[2-(2-Amino-3-{3-[(3,3-Dimethylbutyl)amino]-3-Oxopropyl}quinolin-6-Yl)phenyl]ethyl}pyridin-3-Yl)-4-Fluorobenzamide
CID 118797905
(2r)-3-[2-Amino-6-(3-Methylpyridin-2-Yl)quinolin-3-Yl]-N-(3,3-Dimethylbutyl)-2-Methylpropanamide
CID 53465991
N-[4-(4-phenylpiperazin-1-yl)butyl]quinoline-6-carboxamide
CID 24769156
[2,3-Dihydro-8-(4-methyl-1-piperazinyl)-1H-pyrrolo[3,2-g]isoquinolin-1-yl]-5-quinolinylmethanone
CID 44404241
9-(6-aminopyridin-3-yl)-1-(4-fluoro-3-(trifluoromethyl)phenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51350805
(S)-2-(1-(6-amino-5-cyanopyrimidin-4-ylamino)ethyl)-6-fluoro-N-methyl-3-(pyridin-2-yl)quinoline-4-carboxamide
CID 59634686
(s)-2-(1-(6-Amino-5-cyanopyrimidin-4-ylamino)ethyl)-n-ethyl-6-fluoro-3-(pyridin-2-yl)quinoline-4-carboxamide
CID 59634709
8-amino-2-(3-fluorophenyl)-N-(1-propanoylazetidin-3-yl)-1,7-naphthyridine-5-carboxamide
CID 89730033
[8-(4-Methylpiperazin-1-yl)-2,3-dihydropyrrolo[3,2-g]isoquinolin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 44404240
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-fluoro-N-methyl-3-pyridin-2-ylquinoline-4-carboxamide
CID 132597748
Pyridin-4-yl-(4-quinolin-2-ylpiperazin-1-yl)methanone
CID 706924

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).