6,7-difluoro-5-phenyl-1H-indazol-3-amine;1-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea

C35H35F4N9O — CID 67011751

IUPAC6,7-difluoro-5-phenyl-1H-indazol-3-amine;1-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCN1CCN(CCCNC(=O)Nc2n[nH]c3c(F)c(F)c(-c4ccccc4)cc23)CC1.Nc1n[nH]c2c(F)c(F)c(-c3ccccc3)cc12
InChIInChI=1S/C22H26F2N6O.C13H9F2N3/c1-29-10-12-30(13-11-29)9-5-8-25-22(31)26-21-17-14-16(15-6-3-2-4-7-15)18(23)19(24)20(17)27-28-21;14-10-8(7-4-2-1-3-5-7)6-9-12(11(10)15)17-18-13(9)16/h2-4,6-7,14H,5,8-13H2,1H3,(H3,25,26,27,28,31);1-6H,(H3,16,17,18)
InChIKeyHHQVETCJWQTBRG-UHFFFAOYSA-N
MW673.72 g/mol
LogP6.36
Rot. Bonds7

About 6,7-difluoro-5-phenyl-1H-indazol-3-amine;1-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea

6,7-difluoro-5-phenyl-1H-indazol-3-amine;1-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea (PubChem CID 67011751) has the molecular formula C35H35F4N9O and a molecular weight of 673.72 g/mol. Its IUPAC name is 6,7-difluoro-5-phenyl-1H-indazol-3-amine;1-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name6,7-difluoro-5-phenyl-1H-indazol-3-amine;1-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea
PubChem CID67011751
Molecular FormulaC35H35F4N9O
Molecular Weight673.72 g/mol
Exact Mass673.29
IUPAC Name6,7-difluoro-5-phenyl-1H-indazol-3-amine;1-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCN1CCN(CCCNC(=O)Nc2n[nH]c3c(F)c(F)c(-c4ccccc4)cc23)CC1.Nc1n[nH]c2c(F)c(F)c(-c3ccccc3)cc12
InChIInChI=1S/C22H26F2N6O.C13H9F2N3/c1-29-10-12-30(13-11-29)9-5-8-25-22(31)26-21-17-14-16(15-6-3-2-4-7-15)18(23)19(24)20(17)27-28-21;14-10-8(7-4-2-1-3-5-7)6-9-12(11(10)15)17-18-13(9)16/h2-4,6-7,14H,5,8-13H2,1H3,(H3,25,26,27,28,31);1-6H,(H3,16,17,18)
InChIKeyHHQVETCJWQTBRG-UHFFFAOYSA-N
XLogP6.36
TPSA130.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.72
LogP ≤ 56.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,7-difluoro-5-phenyl-1H-indazol-3-amine;1-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-5-phenyl-1H-indazol-3-amine;1-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea?
The IUPAC name of 6,7-difluoro-5-phenyl-1H-indazol-3-amine;1-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea (CID 67011751) is 6,7-difluoro-5-phenyl-1H-indazol-3-amine;1-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 6,7-difluoro-5-phenyl-1H-indazol-3-amine;1-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 6,7-difluoro-5-phenyl-1H-indazol-3-amine;1-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea is CN1CCN(CCCNC(=O)Nc2n[nH]c3c(F)c(F)c(-c4ccccc4)cc23)CC1.Nc1n[nH]c2c(F)c(F)c(-c3ccccc3)cc12.
What is the InChIKey of 6,7-difluoro-5-phenyl-1H-indazol-3-amine;1-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea?
The InChIKey is HHQVETCJWQTBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N6O.C13H9F2N3/c1-29-10-12-30(13-11-29)9-5-8-25-22(31)26-21-17-14-16(15-6-3-2-4-7-15)18(23)19(24)20(17)27-28-21;14-10-8(7-4-2-1-3-5-7)6-9-12(11(10)15)17-18-13(9)16/h2-4,6-7,14H,5,8-13H2,1H3,(H3,25,26,27,28,31);1-6H,(H3,16,17,18).
What are the key properties of 6,7-difluoro-5-phenyl-1H-indazol-3-amine;1-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea?
6,7-difluoro-5-phenyl-1H-indazol-3-amine;1-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea has a molecular weight of 673.72 g/mol, XLogP of 6.36, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-5-phenyl-1H-indazol-3-amine;1-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 67011751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).