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

C30H32F2N8 — CID 177383191

IUPAC1-(azetidin-3-ylmethyl)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)indazol-3-amine
SMILESCN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(CC4CNC4)c3c2)CC1
InChIInChI=1S/C30H32F2N8/c1-38-6-8-39(9-7-38)24-3-4-25-28(15-24)40(18-21-16-33-17-21)37-30(25)34-29-26-13-19(2-5-27(26)35-36-29)10-20-11-22(31)14-23(32)12-20/h2-5,11-15,21,33H,6-10,16-18H2,1H3,(H2,34,35,36,37)
InChIKeyUTVUUDFRSZJDQW-UHFFFAOYSA-N
MW542.64 g/mol
LogP4.50
Rot. Bonds7

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

1-(azetidin-3-ylmethyl)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)indazol-3-amine (PubChem CID 177383191) has the molecular formula C30H32F2N8 and a molecular weight of 542.64 g/mol. Its IUPAC name is 1-(azetidin-3-ylmethyl)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)indazol-3-amine.

Molecular Properties

Compound Name1-(azetidin-3-ylmethyl)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)indazol-3-amine
PubChem CID177383191
Molecular FormulaC30H32F2N8
Molecular Weight542.64 g/mol
Exact Mass542.27
IUPAC Name1-(azetidin-3-ylmethyl)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)indazol-3-amine
SMILESCN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(CC4CNC4)c3c2)CC1
InChIInChI=1S/C30H32F2N8/c1-38-6-8-39(9-7-38)24-3-4-25-28(15-24)40(18-21-16-33-17-21)37-30(25)34-29-26-13-19(2-5-27(26)35-36-29)10-20-11-22(31)14-23(32)12-20/h2-5,11-15,21,33H,6-10,16-18H2,1H3,(H2,34,35,36,37)
InChIKeyUTVUUDFRSZJDQW-UHFFFAOYSA-N
XLogP4.50
TPSA77.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-ylmethyl)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)indazol-3-amine?
The IUPAC name of 1-(azetidin-3-ylmethyl)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)indazol-3-amine (CID 177383191) is 1-(azetidin-3-ylmethyl)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)indazol-3-amine.
What is the SMILES notation for 1-(azetidin-3-ylmethyl)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)indazol-3-amine?
The canonical SMILES for 1-(azetidin-3-ylmethyl)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)indazol-3-amine is CN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(CC4CNC4)c3c2)CC1.
What is the InChIKey of 1-(azetidin-3-ylmethyl)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)indazol-3-amine?
The InChIKey is UTVUUDFRSZJDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N8/c1-38-6-8-39(9-7-38)24-3-4-25-28(15-24)40(18-21-16-33-17-21)37-30(25)34-29-26-13-19(2-5-27(26)35-36-29)10-20-11-22(31)14-23(32)12-20/h2-5,11-15,21,33H,6-10,16-18H2,1H3,(H2,34,35,36,37).
What are the key properties of 1-(azetidin-3-ylmethyl)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)indazol-3-amine?
1-(azetidin-3-ylmethyl)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)indazol-3-amine has a molecular weight of 542.64 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-ylmethyl)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)indazol-3-amine is sourced from PubChem (CID 177383191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).