1-[4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]anilino]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile

C21H17F3N6 — CID 156850917

IUPAC1-[4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]anilino]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
SMILES[H]/N=C(\c1cnn(C(F)F)c1)c1cc(NC2CCc3c2ccc(C#N)c3F)ccc1N
InChIInChI=1S/C21H17F3N6/c22-19-11(8-25)1-3-14-15(19)4-6-18(14)29-13-2-5-17(26)16(7-13)20(27)12-9-28-30(10-12)21(23)24/h1-3,5,7,9-10,18,21,27,29H,4,6,26H2/b27-20+
InChIKeyAYWRSZBNPVSSTA-NHFJDJAPSA-N
MW410.40 g/mol
LogP4.39
Rot. Bonds5

About 1-[4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]anilino]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile

1-[4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]anilino]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile (PubChem CID 156850917) has the molecular formula C21H17F3N6 and a molecular weight of 410.40 g/mol. Its IUPAC name is 1-[4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]anilino]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile.

Molecular Properties

Compound Name1-[4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]anilino]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
PubChem CID156850917
Molecular FormulaC21H17F3N6
Molecular Weight410.40 g/mol
Exact Mass410.15
IUPAC Name1-[4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]anilino]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
SMILES[H]/N=C(\c1cnn(C(F)F)c1)c1cc(NC2CCc3c2ccc(C#N)c3F)ccc1N
InChIInChI=1S/C21H17F3N6/c22-19-11(8-25)1-3-14-15(19)4-6-18(14)29-13-2-5-17(26)16(7-13)20(27)12-9-28-30(10-12)21(23)24/h1-3,5,7,9-10,18,21,27,29H,4,6,26H2/b27-20+
InChIKeyAYWRSZBNPVSSTA-NHFJDJAPSA-N
XLogP4.39
TPSA103.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 54.39
H-Bond Donors ≤ 53
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

4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]phenol;4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile;molecular hydrogen;hydroiodide
CID 156850537
1-(4-amino-3-ethanimidoylanilino)-2,3-dihydro-1H-indene-5-carbonitrile
CID 166728056
5-[4-amino-3-(cyclohexene-1-carboximidoyl)anilino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 156850980
5-(4-amino-3-ethanimidoylanilino)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 156850754
8-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)anilino]-2-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 156850731
[[2-amino-5-[(3-cyano-2,6-dimethylbenzoyl)amino]phenyl]-[1-(difluoromethyl)pyrazol-4-yl]methylidene]azanium
CID 155575003
1-amino-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
CID 55292008
(8R)-8-[4-amino-3-(1,3-thiazole-5-carboximidoyl)anilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 156851112
(5R,6R)-5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)anilino]-6-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen;hydroiodide
CID 156851073
2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile
CID 156850621
4-N-[(Z)-2-aminoethenyl]-2-(pyridine-4-carboximidoyl)benzene-1,4-diamine
CID 139472490
5-[4-methanimidoyl-3-[(1-methylpyrazol-4-yl)amino]anilino]-1-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen
CID 164587020

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]anilino]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile?
The IUPAC name of 1-[4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]anilino]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile (CID 156850917) is 1-[4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]anilino]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile.
What is the SMILES notation for 1-[4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]anilino]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile?
The canonical SMILES for 1-[4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]anilino]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile is [H]/N=C(\c1cnn(C(F)F)c1)c1cc(NC2CCc3c2ccc(C#N)c3F)ccc1N.
What is the InChIKey of 1-[4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]anilino]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile?
The InChIKey is AYWRSZBNPVSSTA-NHFJDJAPSA-N. The full InChI is InChI=1S/C21H17F3N6/c22-19-11(8-25)1-3-14-15(19)4-6-18(14)29-13-2-5-17(26)16(7-13)20(27)12-9-28-30(10-12)21(23)24/h1-3,5,7,9-10,18,21,27,29H,4,6,26H2/b27-20+.
What are the key properties of 1-[4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]anilino]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile?
1-[4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]anilino]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile has a molecular weight of 410.40 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]anilino]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile is sourced from PubChem (CID 156850917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).