[[2-amino-5-[(3-cyano-2,6-dimethylbenzoyl)amino]phenyl]-[1-(difluoromethyl)pyrazol-4-yl]methylidene]azanium

C21H19F2N6O+ — CID 155575003

IUPAC[[2-amino-5-[(3-cyano-2,6-dimethylbenzoyl)amino]phenyl]-[1-(difluoromethyl)pyrazol-4-yl]methylidene]azanium
SMILESCc1ccc(C#N)c(C)c1C(=O)Nc1ccc(N)c(C(=[NH2+])c2cnn(C(F)F)c2)c1
InChIInChI=1S/C21H18F2N6O/c1-11-3-4-13(8-24)12(2)18(11)20(30)28-15-5-6-17(25)16(7-15)19(26)14-9-27-29(10-14)21(22)23/h3-7,9-10,21,26H,25H2,1-2H3,(H,28,30)/p+1
InChIKeyHKIVLTNWEPQLQH-UHFFFAOYSA-O
MW409.42 g/mol
LogP2.20
Rot. Bonds5

About [[2-amino-5-[(3-cyano-2,6-dimethylbenzoyl)amino]phenyl]-[1-(difluoromethyl)pyrazol-4-yl]methylidene]azanium

[[2-amino-5-[(3-cyano-2,6-dimethylbenzoyl)amino]phenyl]-[1-(difluoromethyl)pyrazol-4-yl]methylidene]azanium (PubChem CID 155575003) has the molecular formula C21H19F2N6O+ and a molecular weight of 409.42 g/mol. Its IUPAC name is [[2-amino-5-[(3-cyano-2,6-dimethylbenzoyl)amino]phenyl]-[1-(difluoromethyl)pyrazol-4-yl]methylidene]azanium.

Molecular Properties

Compound Name[[2-amino-5-[(3-cyano-2,6-dimethylbenzoyl)amino]phenyl]-[1-(difluoromethyl)pyrazol-4-yl]methylidene]azanium
PubChem CID155575003
Molecular FormulaC21H19F2N6O+
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name[[2-amino-5-[(3-cyano-2,6-dimethylbenzoyl)amino]phenyl]-[1-(difluoromethyl)pyrazol-4-yl]methylidene]azanium
SMILESCc1ccc(C#N)c(C)c1C(=O)Nc1ccc(N)c(C(=[NH2+])c2cnn(C(F)F)c2)c1
InChIInChI=1S/C21H18F2N6O/c1-11-3-4-13(8-24)12(2)18(11)20(30)28-15-5-6-17(25)16(7-15)19(26)14-9-27-29(10-14)21(22)23/h3-7,9-10,21,26H,25H2,1-2H3,(H,28,30)/p+1
InChIKeyHKIVLTNWEPQLQH-UHFFFAOYSA-O
XLogP2.20
TPSA122.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-2,6-dimethyl-N-[1-(1-methylpyrazol-4-yl)indazol-6-yl]benzamide
CID 164587242
5-amino-N-(3,4-dicyanophenyl)-2-methylbenzamide
CID 107786844
5-amino-N-(3-cyano-4-fluorophenyl)-2-methylbenzamide
CID 62318012
1-[4-amino-3-[1-(difluoromethyl)pyrazole-4-carboximidoyl]anilino]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850917
2-amino-5-chloro-N-(3,4-dicyanophenyl)benzamide
CID 107786836
N-[4-amino-3-[(E)-4,4,4-trifluorobut-2-enimidoyl]phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide
CID 155574887
N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-4-cyano-1,3-dimethylpyrrole-2-carboxamide
CID 155575010
N-[2-[(4R)-2-amino-4-(fluoromethyl)-4-methyl-5,6-dihydro-1,3-thiazin-5-yl]-4-pyridinyl]-1-(difluoromethyl)pyrazole-4-carboxamide
CID 162562700
N-(4-amino-3-bromophenyl)-2,6-dimethylbenzamide
CID 107999939
2-amino-5-fluoro-N-(3-fluoro-4-methylphenyl)benzamide
CID 43245678
N-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide
CID 155482169
5-amino-2,4-dimethyl-N-(1-propan-2-ylpyrazol-4-yl)benzamide
CID 102705527

Frequently Asked Questions

What is the IUPAC name of [[2-amino-5-[(3-cyano-2,6-dimethylbenzoyl)amino]phenyl]-[1-(difluoromethyl)pyrazol-4-yl]methylidene]azanium?
The IUPAC name of [[2-amino-5-[(3-cyano-2,6-dimethylbenzoyl)amino]phenyl]-[1-(difluoromethyl)pyrazol-4-yl]methylidene]azanium (CID 155575003) is [[2-amino-5-[(3-cyano-2,6-dimethylbenzoyl)amino]phenyl]-[1-(difluoromethyl)pyrazol-4-yl]methylidene]azanium.
What is the SMILES notation for [[2-amino-5-[(3-cyano-2,6-dimethylbenzoyl)amino]phenyl]-[1-(difluoromethyl)pyrazol-4-yl]methylidene]azanium?
The canonical SMILES for [[2-amino-5-[(3-cyano-2,6-dimethylbenzoyl)amino]phenyl]-[1-(difluoromethyl)pyrazol-4-yl]methylidene]azanium is Cc1ccc(C#N)c(C)c1C(=O)Nc1ccc(N)c(C(=[NH2+])c2cnn(C(F)F)c2)c1.
What is the InChIKey of [[2-amino-5-[(3-cyano-2,6-dimethylbenzoyl)amino]phenyl]-[1-(difluoromethyl)pyrazol-4-yl]methylidene]azanium?
The InChIKey is HKIVLTNWEPQLQH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18F2N6O/c1-11-3-4-13(8-24)12(2)18(11)20(30)28-15-5-6-17(25)16(7-15)19(26)14-9-27-29(10-14)21(22)23/h3-7,9-10,21,26H,25H2,1-2H3,(H,28,30)/p+1.
What are the key properties of [[2-amino-5-[(3-cyano-2,6-dimethylbenzoyl)amino]phenyl]-[1-(difluoromethyl)pyrazol-4-yl]methylidene]azanium?
[[2-amino-5-[(3-cyano-2,6-dimethylbenzoyl)amino]phenyl]-[1-(difluoromethyl)pyrazol-4-yl]methylidene]azanium has a molecular weight of 409.42 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-amino-5-[(3-cyano-2,6-dimethylbenzoyl)amino]phenyl]-[1-(difluoromethyl)pyrazol-4-yl]methylidene]azanium is sourced from PubChem (CID 155575003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).