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

C32H35F2N7O — CID 177383194

IUPACN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxan-4-ylmethyl)indazol-3-amine
SMILESCN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(CC4CCOCC4)c3c2)CC1
InChIInChI=1S/C32H35F2N7O/c1-39-8-10-40(11-9-39)26-3-4-27-30(19-26)41(20-21-6-12-42-13-7-21)38-32(27)35-31-28-17-22(2-5-29(28)36-37-31)14-23-15-24(33)18-25(34)16-23/h2-5,15-19,21H,6-14,20H2,1H3,(H2,35,36,37,38)
InChIKeyPVPGLIVKDBOIME-UHFFFAOYSA-N
MW571.68 g/mol
LogP5.70
Rot. Bonds7

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

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxan-4-ylmethyl)indazol-3-amine (PubChem CID 177383194) has the molecular formula C32H35F2N7O and a molecular weight of 571.68 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxan-4-ylmethyl)indazol-3-amine.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxan-4-ylmethyl)indazol-3-amine
PubChem CID177383194
Molecular FormulaC32H35F2N7O
Molecular Weight571.68 g/mol
Exact Mass571.29
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxan-4-ylmethyl)indazol-3-amine
SMILESCN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(CC4CCOCC4)c3c2)CC1
InChIInChI=1S/C32H35F2N7O/c1-39-8-10-40(11-9-39)26-3-4-27-30(19-26)41(20-21-6-12-42-13-7-21)38-32(27)35-31-28-17-22(2-5-29(28)36-37-31)14-23-15-24(33)18-25(34)16-23/h2-5,15-19,21H,6-14,20H2,1H3,(H2,35,36,37,38)
InChIKeyPVPGLIVKDBOIME-UHFFFAOYSA-N
XLogP5.70
TPSA74.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 55.70
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]-6-(4-methylpiperazin-1-yl)-1-(oxan-4-ylmethyl)indazol-3-amine?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxan-4-ylmethyl)indazol-3-amine (CID 177383194) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxan-4-ylmethyl)indazol-3-amine.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxan-4-ylmethyl)indazol-3-amine?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxan-4-ylmethyl)indazol-3-amine is CN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(CC4CCOCC4)c3c2)CC1.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxan-4-ylmethyl)indazol-3-amine?
The InChIKey is PVPGLIVKDBOIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N7O/c1-39-8-10-40(11-9-39)26-3-4-27-30(19-26)41(20-21-6-12-42-13-7-21)38-32(27)35-31-28-17-22(2-5-29(28)36-37-31)14-23-15-24(33)18-25(34)16-23/h2-5,15-19,21H,6-14,20H2,1H3,(H2,35,36,37,38).
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxan-4-ylmethyl)indazol-3-amine?
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1-(oxan-4-ylmethyl)indazol-3-amine has a molecular weight of 571.68 g/mol, XLogP of 5.70, 7 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]-6-(4-methylpiperazin-1-yl)-1-(oxan-4-ylmethyl)indazol-3-amine is sourced from PubChem (CID 177383194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).