N'-[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1H-indazol-3-yl)ethane-1,2-diamine

C20H15Cl2F3N6 — CID 59106730

IUPACN'-[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1H-indazol-3-yl)ethane-1,2-diamine
SMILESFC(F)(F)c1cnc(-c2ccc(Cl)cc2Cl)nc1NCCNc1n[nH]c2ccccc12
InChIInChI=1S/C20H15Cl2F3N6/c21-11-5-6-12(15(22)9-11)17-28-10-14(20(23,24)25)19(29-17)27-8-7-26-18-13-3-1-2-4-16(13)30-31-18/h1-6,9-10H,7-8H2,(H2,26,30,31)(H,27,28,29)
InChIKeyGPSVSNIWPCRKCV-UHFFFAOYSA-N
MW467.28 g/mol
LogP5.87
Rot. Bonds6

About N'-[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1H-indazol-3-yl)ethane-1,2-diamine

N'-[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1H-indazol-3-yl)ethane-1,2-diamine (PubChem CID 59106730) has the molecular formula C20H15Cl2F3N6 and a molecular weight of 467.28 g/mol. Its IUPAC name is N'-[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1H-indazol-3-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1H-indazol-3-yl)ethane-1,2-diamine
PubChem CID59106730
Molecular FormulaC20H15Cl2F3N6
Molecular Weight467.28 g/mol
Exact Mass466.07
IUPAC NameN'-[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1H-indazol-3-yl)ethane-1,2-diamine
SMILESFC(F)(F)c1cnc(-c2ccc(Cl)cc2Cl)nc1NCCNc1n[nH]c2ccccc12
InChIInChI=1S/C20H15Cl2F3N6/c21-11-5-6-12(15(22)9-11)17-28-10-14(20(23,24)25)19(29-17)27-8-7-26-18-13-3-1-2-4-16(13)30-31-18/h1-6,9-10H,7-8H2,(H2,26,30,31)(H,27,28,29)
InChIKeyGPSVSNIWPCRKCV-UHFFFAOYSA-N
XLogP5.87
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.28
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-benzylamino-4-(3-chloro-phenylamino)-1H-pyrazolo[3,4-d]pyrimidine
CID 5327835
4-N-(3-chlorophenyl)-3-N-[(3-chlorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
CID 5327836
4-Benzylamino-3-(3-chloro-phenylamino)-1H-pyrazolo[3,4-d]pyrimidine
CID 5327848
1-[(3P)-3-(3-chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
CID 132166959
6-N-[(4-chlorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 168268921
3-(4-chlorophenyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 3266722
1H-Pyrazolo[3,4-d]pyrimidin-4-amine, N-(3-chlorophenyl)-3-phenyl-
CID 5327839
Pyrazolo[1,5-b]pyridazine deriv. 85
CID 6539427
6-N-[(2-chlorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 168269148
3-(4-chlorophenyl)-5-methyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 1835852
N-(6-chloropyridin-3-yl)-6-(trifluoromethyl)-1H-indazol-3-amine
CID 9883254
6-chloro-5-phenyl-N-pyridin-2-yl-1H-indazol-3-amine
CID 10426186

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1H-indazol-3-yl)ethane-1,2-diamine?
The IUPAC name of N'-[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1H-indazol-3-yl)ethane-1,2-diamine (CID 59106730) is N'-[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1H-indazol-3-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1H-indazol-3-yl)ethane-1,2-diamine?
The canonical SMILES for N'-[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1H-indazol-3-yl)ethane-1,2-diamine is FC(F)(F)c1cnc(-c2ccc(Cl)cc2Cl)nc1NCCNc1n[nH]c2ccccc12.
What is the InChIKey of N'-[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1H-indazol-3-yl)ethane-1,2-diamine?
The InChIKey is GPSVSNIWPCRKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N6/c21-11-5-6-12(15(22)9-11)17-28-10-14(20(23,24)25)19(29-17)27-8-7-26-18-13-3-1-2-4-16(13)30-31-18/h1-6,9-10H,7-8H2,(H2,26,30,31)(H,27,28,29).
What are the key properties of N'-[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1H-indazol-3-yl)ethane-1,2-diamine?
N'-[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1H-indazol-3-yl)ethane-1,2-diamine has a molecular weight of 467.28 g/mol, XLogP of 5.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1H-indazol-3-yl)ethane-1,2-diamine is sourced from PubChem (CID 59106730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).