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

C29H31F2N7O — CID 177383186

IUPACN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-(2-methoxyethyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine
SMILESCOCCn1nc(Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c2ccc(N3CCN(C)CC3)cc21
InChIInChI=1S/C29H31F2N7O/c1-36-7-9-37(10-8-36)23-4-5-24-27(18-23)38(11-12-39-2)35-29(24)32-28-25-16-19(3-6-26(25)33-34-28)13-20-14-21(30)17-22(31)15-20/h3-6,14-18H,7-13H2,1-2H3,(H2,32,33,34,35)
InChIKeyOTRBNNDNLUUPNS-UHFFFAOYSA-N
MW531.61 g/mol
LogP4.92
Rot. Bonds8

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

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-(2-methoxyethyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine (PubChem CID 177383186) has the molecular formula C29H31F2N7O and a molecular weight of 531.61 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-(2-methoxyethyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-(2-methoxyethyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine
PubChem CID177383186
Molecular FormulaC29H31F2N7O
Molecular Weight531.61 g/mol
Exact Mass531.26
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-(2-methoxyethyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine
SMILESCOCCn1nc(Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c2ccc(N3CCN(C)CC3)cc21
InChIInChI=1S/C29H31F2N7O/c1-36-7-9-37(10-8-36)23-4-5-24-27(18-23)38(11-12-39-2)35-29(24)32-28-25-16-19(3-6-26(25)33-34-28)13-20-14-21(30)17-22(31)15-20/h3-6,14-18H,7-13H2,1-2H3,(H2,32,33,34,35)
InChIKeyOTRBNNDNLUUPNS-UHFFFAOYSA-N
XLogP4.92
TPSA74.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-(2-methoxyethyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-(2-methoxyethyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine (CID 177383186) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-(2-methoxyethyl)-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-(2-methoxyethyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-(2-methoxyethyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine is COCCn1nc(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-(2-methoxyethyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine?
The InChIKey is OTRBNNDNLUUPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O/c1-36-7-9-37(10-8-36)23-4-5-24-27(18-23)38(11-12-39-2)35-29(24)32-28-25-16-19(3-6-26(25)33-34-28)13-20-14-21(30)17-22(31)15-20/h3-6,14-18H,7-13H2,1-2H3,(H2,32,33,34,35).
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-(2-methoxyethyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine?
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-(2-methoxyethyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine has a molecular weight of 531.61 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-1-(2-methoxyethyl)-6-(4-methylpiperazin-1-yl)indazol-3-amine is sourced from PubChem (CID 177383186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).