6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide

C27H27F2N5O3 — CID 145192711

IUPAC6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide
SMILESCOc1cc(OC)c(F)c(-c2ccc3c(C(=O)Nc4ccc(N5CCN(C)CC5)cc4)n[nH]c3c2)c1F
InChIInChI=1S/C27H27F2N5O3/c1-33-10-12-34(13-11-33)18-7-5-17(6-8-18)30-27(35)26-19-9-4-16(14-20(19)31-32-26)23-24(28)21(36-2)15-22(37-3)25(23)29/h4-9,14-15H,10-13H2,1-3H3,(H,30,35)(H,31,32)
InChIKeyFEPRJUXWPZFSQB-UHFFFAOYSA-N
MW507.54 g/mol
LogP4.53
Rot. Bonds6

About 6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide

6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide (PubChem CID 145192711) has the molecular formula C27H27F2N5O3 and a molecular weight of 507.54 g/mol. Its IUPAC name is 6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide
PubChem CID145192711
Molecular FormulaC27H27F2N5O3
Molecular Weight507.54 g/mol
Exact Mass507.21
IUPAC Name6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide
SMILESCOc1cc(OC)c(F)c(-c2ccc3c(C(=O)Nc4ccc(N5CCN(C)CC5)cc4)n[nH]c3c2)c1F
InChIInChI=1S/C27H27F2N5O3/c1-33-10-12-34(13-11-33)18-7-5-17(6-8-18)30-27(35)26-19-9-4-16(14-20(19)31-32-26)23-24(28)21(36-2)15-22(37-3)25(23)29/h4-9,14-15H,10-13H2,1-3H3,(H,30,35)(H,31,32)
InChIKeyFEPRJUXWPZFSQB-UHFFFAOYSA-N
XLogP4.53
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide?
The IUPAC name of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide (CID 145192711) is 6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide is COc1cc(OC)c(F)c(-c2ccc3c(C(=O)Nc4ccc(N5CCN(C)CC5)cc4)n[nH]c3c2)c1F.
What is the InChIKey of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide?
The InChIKey is FEPRJUXWPZFSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O3/c1-33-10-12-34(13-11-33)18-7-5-17(6-8-18)30-27(35)26-19-9-4-16(14-20(19)31-32-26)23-24(28)21(36-2)15-22(37-3)25(23)29/h4-9,14-15H,10-13H2,1-3H3,(H,30,35)(H,31,32).
What are the key properties of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide?
6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide has a molecular weight of 507.54 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 145192711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).