1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4,6-difluoro-2,3-dihydro-1H-indene-5-carbonitrile

C20H14F2N4O2 — CID 156851059

IUPAC1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4,6-difluoro-2,3-dihydro-1H-indene-5-carbonitrile
SMILES[H]/N=C(\c1cnco1)c1cc(OC2CCc3c2cc(F)c(C#N)c3F)ccc1N
InChIInChI=1S/C20H14F2N4O2/c21-15-6-12-11(19(22)14(15)7-23)2-4-17(12)28-10-1-3-16(24)13(5-10)20(25)18-8-26-9-27-18/h1,3,5-6,8-9,17,25H,2,4,24H2/b25-20-
InChIKeyRTLDEKTUQUUWOB-QQTULTPQSA-N
MW380.35 g/mol
LogP3.89
Rot. Bonds4

About 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4,6-difluoro-2,3-dihydro-1H-indene-5-carbonitrile

1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4,6-difluoro-2,3-dihydro-1H-indene-5-carbonitrile (PubChem CID 156851059) has the molecular formula C20H14F2N4O2 and a molecular weight of 380.35 g/mol. Its IUPAC name is 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4,6-difluoro-2,3-dihydro-1H-indene-5-carbonitrile.

Molecular Properties

Compound Name1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4,6-difluoro-2,3-dihydro-1H-indene-5-carbonitrile
PubChem CID156851059
Molecular FormulaC20H14F2N4O2
Molecular Weight380.35 g/mol
Exact Mass380.11
IUPAC Name1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4,6-difluoro-2,3-dihydro-1H-indene-5-carbonitrile
SMILES[H]/N=C(\c1cnco1)c1cc(OC2CCc3c2cc(F)c(C#N)c3F)ccc1N
InChIInChI=1S/C20H14F2N4O2/c21-15-6-12-11(19(22)14(15)7-23)2-4-17(12)28-10-1-3-16(24)13(5-10)20(25)18-8-26-9-27-18/h1,3,5-6,8-9,17,25H,2,4,24H2/b25-20-
InChIKeyRTLDEKTUQUUWOB-QQTULTPQSA-N
XLogP3.89
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-2,3-dihydro-1H-indene-5-carbonitrile
CID 166727811
6-fluoro-1-[4-(hydroxymethylamino)-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850455
(1R)-6-fluoro-1-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850540
1-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850543
(1R)-4,6-difluoro-1-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850611
(1R)-4-fluoro-1-[[3-(2-methyl-1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850623
(1S)-4,6-difluoro-1-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850700
1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850756
1-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenoxy]-6-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850914
5-[4-Amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 156851026
1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-6-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
CID 156851142
(1S)-6-fluoro-1-[[3-(2-methyl-1,3-oxazol-5-yl)-1H-indazol-5-yl]oxy]-2,3-dihydro-1H-indene-5-carbonitrile
CID 159404750

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4,6-difluoro-2,3-dihydro-1H-indene-5-carbonitrile?
The IUPAC name of 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4,6-difluoro-2,3-dihydro-1H-indene-5-carbonitrile (CID 156851059) is 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4,6-difluoro-2,3-dihydro-1H-indene-5-carbonitrile.
What is the SMILES notation for 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4,6-difluoro-2,3-dihydro-1H-indene-5-carbonitrile?
The canonical SMILES for 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4,6-difluoro-2,3-dihydro-1H-indene-5-carbonitrile is [H]/N=C(\c1cnco1)c1cc(OC2CCc3c2cc(F)c(C#N)c3F)ccc1N.
What is the InChIKey of 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4,6-difluoro-2,3-dihydro-1H-indene-5-carbonitrile?
The InChIKey is RTLDEKTUQUUWOB-QQTULTPQSA-N. The full InChI is InChI=1S/C20H14F2N4O2/c21-15-6-12-11(19(22)14(15)7-23)2-4-17(12)28-10-1-3-16(24)13(5-10)20(25)18-8-26-9-27-18/h1,3,5-6,8-9,17,25H,2,4,24H2/b25-20-.
What are the key properties of 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4,6-difluoro-2,3-dihydro-1H-indene-5-carbonitrile?
1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4,6-difluoro-2,3-dihydro-1H-indene-5-carbonitrile has a molecular weight of 380.35 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4,6-difluoro-2,3-dihydro-1H-indene-5-carbonitrile is sourced from PubChem (CID 156851059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).