[6-(3-amino-3-phenylpropoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone

C21H19F3N4O2 — CID 44816616

IUPAC[6-(3-amino-3-phenylpropoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone
SMILESNc1ncccc1C(=O)c1nc(OCCC(N)c2ccccc2)ccc1C(F)(F)F
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)15-8-9-17(30-12-10-16(25)13-5-2-1-3-6-13)28-18(15)19(29)14-7-4-11-27-20(14)26/h1-9,11,16H,10,12,25H2,(H2,26,27)
InChIKeyKWLBCRUDLYCZTC-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.78
Rot. Bonds7

About [6-(3-amino-3-phenylpropoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone

[6-(3-amino-3-phenylpropoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone (PubChem CID 44816616) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is [6-(3-amino-3-phenylpropoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone.

Molecular Properties

Compound Name[6-(3-amino-3-phenylpropoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone
PubChem CID44816616
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name[6-(3-amino-3-phenylpropoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone
SMILESNc1ncccc1C(=O)c1nc(OCCC(N)c2ccccc2)ccc1C(F)(F)F
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)15-8-9-17(30-12-10-16(25)13-5-2-1-3-6-13)28-18(15)19(29)14-7-4-11-27-20(14)26/h1-9,11,16H,10,12,25H2,(H2,26,27)
InChIKeyKWLBCRUDLYCZTC-UHFFFAOYSA-N
XLogP3.78
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

E-1210
CID 16719049
6-amino-5-methyl-N-[4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]cyclohexyl]pyridine-3-carboxamide
CID 71544354
6-amino-N-[4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]-phenyl]methylene]cyclohexyl]pyridine-3-carboxamide
CID 89462922
4-Fluoro-N-[6-(2-furyl)-5-pyridin-4-ylpyrazin-2-yl]benzamide
CID 16070216
(2-aminopyridin-3-yl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanone
CID 24994728
N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide
CID 57407347
(2-aminopyridin-3-yl)-[3-(difluoromethoxy)-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]pyridin-2-yl]methanone
CID 57690531
4-({[6-amino-3,5-dicyano-4-(4-fluorophenyl)pyridin-2-yl]oxy}methyl)-N-methylpyridine-2-carboxamide
CID 66631060
4-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxymethyl]-N-cyclopropylpyridine-2-carboxamide
CID 68612168
[3-Azanyl-6-(5-azanyl-2-methoxy-phenyl)pyrazin-2-yl]-pyridin-3-yl-methanone
CID 134812698
4-(6-Amino-6''-(3-(dimethylamino)propoxy)-3,3''-bipyridin-5-yl)benzamide
CID 24821002
US9656959, Example 10
CID 57407350

Frequently Asked Questions

What is the IUPAC name of [6-(3-amino-3-phenylpropoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone?
The IUPAC name of [6-(3-amino-3-phenylpropoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone (CID 44816616) is [6-(3-amino-3-phenylpropoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone.
What is the SMILES notation for [6-(3-amino-3-phenylpropoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone?
The canonical SMILES for [6-(3-amino-3-phenylpropoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone is Nc1ncccc1C(=O)c1nc(OCCC(N)c2ccccc2)ccc1C(F)(F)F.
What is the InChIKey of [6-(3-amino-3-phenylpropoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone?
The InChIKey is KWLBCRUDLYCZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c22-21(23,24)15-8-9-17(30-12-10-16(25)13-5-2-1-3-6-13)28-18(15)19(29)14-7-4-11-27-20(14)26/h1-9,11,16H,10,12,25H2,(H2,26,27).
What are the key properties of [6-(3-amino-3-phenylpropoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone?
[6-(3-amino-3-phenylpropoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone has a molecular weight of 416.40 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-amino-3-phenylpropoxy)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone is sourced from PubChem (CID 44816616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).