3-[(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]amino]-6,7-difluoro-5-phenylindazole-1-carboxamide

C36H33F4N9O2 — CID 67011750

IUPAC3-[(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]amino]-6,7-difluoro-5-phenylindazole-1-carboxamide
SMILESCN1CCN(CCCNC(=O)N(c2n[nH]c3c(F)c(F)c(-c4ccccc4)cc23)c2nn(C(N)=O)c3c(F)c(F)c(-c4ccccc4)cc23)CC1
InChIInChI=1S/C36H33F4N9O2/c1-46-15-17-47(18-16-46)14-8-13-42-36(51)48(33-25-19-23(21-9-4-2-5-10-21)27(37)29(39)31(25)43-44-33)34-26-20-24(22-11-6-3-7-12-22)28(38)30(40)32(26)49(45-34)35(41)50/h2-7,9-12,19-20H,8,13-18H2,1H3,(H2,41,50)(H,42,51)(H,43,44)
InChIKeySGUSSXGWRFDCCP-UHFFFAOYSA-N
MW699.71 g/mol
LogP6.22
Rot. Bonds8

About 3-[(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]amino]-6,7-difluoro-5-phenylindazole-1-carboxamide

3-[(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]amino]-6,7-difluoro-5-phenylindazole-1-carboxamide (PubChem CID 67011750) has the molecular formula C36H33F4N9O2 and a molecular weight of 699.71 g/mol. Its IUPAC name is 3-[(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]amino]-6,7-difluoro-5-phenylindazole-1-carboxamide.

Molecular Properties

Compound Name3-[(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]amino]-6,7-difluoro-5-phenylindazole-1-carboxamide
PubChem CID67011750
Molecular FormulaC36H33F4N9O2
Molecular Weight699.71 g/mol
Exact Mass699.27
IUPAC Name3-[(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]amino]-6,7-difluoro-5-phenylindazole-1-carboxamide
SMILESCN1CCN(CCCNC(=O)N(c2n[nH]c3c(F)c(F)c(-c4ccccc4)cc23)c2nn(C(N)=O)c3c(F)c(F)c(-c4ccccc4)cc23)CC1
InChIInChI=1S/C36H33F4N9O2/c1-46-15-17-47(18-16-46)14-8-13-42-36(51)48(33-25-19-23(21-9-4-2-5-10-21)27(37)29(39)31(25)43-44-33)34-26-20-24(22-11-6-3-7-12-22)28(38)30(40)32(26)49(45-34)35(41)50/h2-7,9-12,19-20H,8,13-18H2,1H3,(H2,41,50)(H,42,51)(H,43,44)
InChIKeySGUSSXGWRFDCCP-UHFFFAOYSA-N
XLogP6.22
TPSA128.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.71
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3-[(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]amino]-6,7-difluoro-5-phenylindazole-1-carboxamide?
The IUPAC name of 3-[(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]amino]-6,7-difluoro-5-phenylindazole-1-carboxamide (CID 67011750) is 3-[(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]amino]-6,7-difluoro-5-phenylindazole-1-carboxamide.
What is the SMILES notation for 3-[(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]amino]-6,7-difluoro-5-phenylindazole-1-carboxamide?
The canonical SMILES for 3-[(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]amino]-6,7-difluoro-5-phenylindazole-1-carboxamide is CN1CCN(CCCNC(=O)N(c2n[nH]c3c(F)c(F)c(-c4ccccc4)cc23)c2nn(C(N)=O)c3c(F)c(F)c(-c4ccccc4)cc23)CC1.
What is the InChIKey of 3-[(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]amino]-6,7-difluoro-5-phenylindazole-1-carboxamide?
The InChIKey is SGUSSXGWRFDCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F4N9O2/c1-46-15-17-47(18-16-46)14-8-13-42-36(51)48(33-25-19-23(21-9-4-2-5-10-21)27(37)29(39)31(25)43-44-33)34-26-20-24(22-11-6-3-7-12-22)28(38)30(40)32(26)49(45-34)35(41)50/h2-7,9-12,19-20H,8,13-18H2,1H3,(H2,41,50)(H,42,51)(H,43,44).
What are the key properties of 3-[(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]amino]-6,7-difluoro-5-phenylindazole-1-carboxamide?
3-[(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]amino]-6,7-difluoro-5-phenylindazole-1-carboxamide has a molecular weight of 699.71 g/mol, XLogP of 6.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]amino]-6,7-difluoro-5-phenylindazole-1-carboxamide is sourced from PubChem (CID 67011750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).