2-fluoro-6-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzonitrile

C25H19F2N3O2 — CID 169268929

IUPAC2-fluoro-6-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzonitrile
SMILESCc1cc([C@@H](C)Nc2cccc(F)c2C#N)c2oc(-c3cncc(F)c3)c(C)c(=O)c2c1
InChIInChI=1S/C25H19F2N3O2/c1-13-7-18(15(3)30-22-6-4-5-21(27)20(22)10-28)25-19(8-13)23(31)14(2)24(32-25)16-9-17(26)12-29-11-16/h4-9,11-12,15,30H,1-3H3/t15-/m1/s1
InChIKeyMWELMBGZVLRAKX-OAHLLOKOSA-N
MW431.44 g/mol
LogP5.79
Rot. Bonds4

About 2-fluoro-6-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzonitrile

2-fluoro-6-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzonitrile (PubChem CID 169268929) has the molecular formula C25H19F2N3O2 and a molecular weight of 431.44 g/mol. Its IUPAC name is 2-fluoro-6-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzonitrile
PubChem CID169268929
Molecular FormulaC25H19F2N3O2
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Name2-fluoro-6-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzonitrile
SMILESCc1cc([C@@H](C)Nc2cccc(F)c2C#N)c2oc(-c3cncc(F)c3)c(C)c(=O)c2c1
InChIInChI=1S/C25H19F2N3O2/c1-13-7-18(15(3)30-22-6-4-5-21(27)20(22)10-28)25-19(8-13)23(31)14(2)24(32-25)16-9-17(26)12-29-11-16/h4-9,11-12,15,30H,1-3H3/t15-/m1/s1
InChIKeyMWELMBGZVLRAKX-OAHLLOKOSA-N
XLogP5.79
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.44
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-6-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzonitrile with MolForge

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Related Compounds

2-chloro-6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzonitrile
CID 169269826
8-[1-[2-(5-amino-1,3,4-oxadiazol-2-yl)-3-fluoroanilino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270667
5-[8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyridine-3-carbonitrile
CID 169269487
6-chloro-3-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide
CID 169269724
8-[(1R)-1-[[2-(2,6-difluorophenyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174170867
3-[6-chloro-3-[1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 169269797
2-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]benzonitrile
CID 170422973
8-[(1R)-1-(1H-indol-4-ylamino)ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 169270085
8-[1-[[2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174203272
8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-fluorophenyl)-3,6-dimethylchromen-4-one
CID 169269929
8-[1-[2-(hydroxymethyl)anilino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 174209844
7-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethylamino]-2,3-dihydroisoindol-1-one
CID 169270016

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzonitrile?
The IUPAC name of 2-fluoro-6-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzonitrile (CID 169268929) is 2-fluoro-6-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzonitrile is Cc1cc([C@@H](C)Nc2cccc(F)c2C#N)c2oc(-c3cncc(F)c3)c(C)c(=O)c2c1.
What is the InChIKey of 2-fluoro-6-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzonitrile?
The InChIKey is MWELMBGZVLRAKX-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H19F2N3O2/c1-13-7-18(15(3)30-22-6-4-5-21(27)20(22)10-28)25-19(8-13)23(31)14(2)24(32-25)16-9-17(26)12-29-11-16/h4-9,11-12,15,30H,1-3H3/t15-/m1/s1.
What are the key properties of 2-fluoro-6-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzonitrile?
2-fluoro-6-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzonitrile has a molecular weight of 431.44 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[(1R)-1-[2-(5-fluoro-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzonitrile is sourced from PubChem (CID 169268929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).