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

C22H26F2N6O — CID 22225640

IUPAC1-(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
InChIInChI=1S/C22H26F2N6O/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/h2-4,6-7,14H,5,8-13H2,1H3,(H3,25,26,27,28,31)
InChIKeyXQNSNRRJMMZBTC-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.27
Rot. Bonds6

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

1-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea (PubChem CID 22225640) has the molecular formula C22H26F2N6O and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea
PubChem CID22225640
Molecular FormulaC22H26F2N6O
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name1-(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
InChIInChI=1S/C22H26F2N6O/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/h2-4,6-7,14H,5,8-13H2,1H3,(H3,25,26,27,28,31)
InChIKeyXQNSNRRJMMZBTC-UHFFFAOYSA-N
XLogP3.27
TPSA76.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea?
The IUPAC name of 1-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea (CID 22225640) is 1-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 1-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 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.
What is the InChIKey of 1-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea?
The InChIKey is XQNSNRRJMMZBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N6O/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/h2-4,6-7,14H,5,8-13H2,1H3,(H3,25,26,27,28,31).
What are the key properties of 1-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea?
1-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea has a molecular weight of 428.49 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-3-[3-(4-methylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 22225640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).