N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-[3-methoxy-2-(methoxymethyl)propyl]-6-(4-methylpiperazin-1-yl)indazol-3-amine

C32H37F2N7O2 — CID 177383189

IUPACN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-[3-methoxy-2-(methoxymethyl)propyl]-6-(4-methylpiperazin-1-yl)indazol-3-amine
SMILESCOCC(COC)Cn1nc(Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c2ccc(N3CCN(C)CC3)cc21
InChIInChI=1S/C32H37F2N7O2/c1-39-8-10-40(11-9-39)26-5-6-27-30(17-26)41(18-23(19-42-2)20-43-3)38-32(27)35-31-28-15-21(4-7-29(28)36-37-31)12-22-13-24(33)16-25(34)14-22/h4-7,13-17,23H,8-12,18-20H2,1-3H3,(H2,35,36,37,38)
InChIKeyYHSFVWJPIHEXKA-UHFFFAOYSA-N
MW589.69 g/mol
LogP5.19
Rot. Bonds11

About N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-[3-methoxy-2-(methoxymethyl)propyl]-6-(4-methylpiperazin-1-yl)indazol-3-amine

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-[3-methoxy-2-(methoxymethyl)propyl]-6-(4-methylpiperazin-1-yl)indazol-3-amine (PubChem CID 177383189) has the molecular formula C32H37F2N7O2 and a molecular weight of 589.69 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-[3-methoxy-2-(methoxymethyl)propyl]-6-(4-methylpiperazin-1-yl)indazol-3-amine.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-[3-methoxy-2-(methoxymethyl)propyl]-6-(4-methylpiperazin-1-yl)indazol-3-amine
PubChem CID177383189
Molecular FormulaC32H37F2N7O2
Molecular Weight589.69 g/mol
Exact Mass589.30
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-[3-methoxy-2-(methoxymethyl)propyl]-6-(4-methylpiperazin-1-yl)indazol-3-amine
SMILESCOCC(COC)Cn1nc(Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c2ccc(N3CCN(C)CC3)cc21
InChIInChI=1S/C32H37F2N7O2/c1-39-8-10-40(11-9-39)26-5-6-27-30(17-26)41(18-23(19-42-2)20-43-3)38-32(27)35-31-28-15-21(4-7-29(28)36-37-31)12-22-13-24(33)16-25(34)14-22/h4-7,13-17,23H,8-12,18-20H2,1-3H3,(H2,35,36,37,38)
InChIKeyYHSFVWJPIHEXKA-UHFFFAOYSA-N
XLogP5.19
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-[3-methoxy-2-(methoxymethyl)propyl]-6-(4-methylpiperazin-1-yl)indazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-[3-methoxy-2-(methoxymethyl)propyl]-6-(4-methylpiperazin-1-yl)indazol-3-amine?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-[3-methoxy-2-(methoxymethyl)propyl]-6-(4-methylpiperazin-1-yl)indazol-3-amine (CID 177383189) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-[3-methoxy-2-(methoxymethyl)propyl]-6-(4-methylpiperazin-1-yl)indazol-3-amine.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-[3-methoxy-2-(methoxymethyl)propyl]-6-(4-methylpiperazin-1-yl)indazol-3-amine?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-[3-methoxy-2-(methoxymethyl)propyl]-6-(4-methylpiperazin-1-yl)indazol-3-amine is COCC(COC)Cn1nc(Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c2ccc(N3CCN(C)CC3)cc21.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-[3-methoxy-2-(methoxymethyl)propyl]-6-(4-methylpiperazin-1-yl)indazol-3-amine?
The InChIKey is YHSFVWJPIHEXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N7O2/c1-39-8-10-40(11-9-39)26-5-6-27-30(17-26)41(18-23(19-42-2)20-43-3)38-32(27)35-31-28-15-21(4-7-29(28)36-37-31)12-22-13-24(33)16-25(34)14-22/h4-7,13-17,23H,8-12,18-20H2,1-3H3,(H2,35,36,37,38).
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-[3-methoxy-2-(methoxymethyl)propyl]-6-(4-methylpiperazin-1-yl)indazol-3-amine?
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-[3-methoxy-2-(methoxymethyl)propyl]-6-(4-methylpiperazin-1-yl)indazol-3-amine has a molecular weight of 589.69 g/mol, XLogP of 5.19, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-[3-methoxy-2-(methoxymethyl)propyl]-6-(4-methylpiperazin-1-yl)indazol-3-amine is sourced from PubChem (CID 177383189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).