2-(benzylamino)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

C33H32F2N6O — CID 25176330

IUPAC2-(benzylamino)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NCc3ccccc3)c2)CC1
InChIInChI=1S/C33H32F2N6O/c1-40-11-13-41(14-12-40)27-8-9-28(31(20-27)36-21-22-5-3-2-4-6-22)33(42)37-32-29-18-23(7-10-30(29)38-39-32)15-24-16-25(34)19-26(35)17-24/h2-10,16-20,36H,11-15,21H2,1H3,(H2,37,38,39,42)
InChIKeyFHBOTJCJFOSNER-UHFFFAOYSA-N
MW566.66 g/mol
LogP6.05
Rot. Bonds8

About 2-(benzylamino)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

2-(benzylamino)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 25176330) has the molecular formula C33H32F2N6O and a molecular weight of 566.66 g/mol. Its IUPAC name is 2-(benzylamino)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name2-(benzylamino)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID25176330
Molecular FormulaC33H32F2N6O
Molecular Weight566.66 g/mol
Exact Mass566.26
IUPAC Name2-(benzylamino)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NCc3ccccc3)c2)CC1
InChIInChI=1S/C33H32F2N6O/c1-40-11-13-41(14-12-40)27-8-9-28(31(20-27)36-21-22-5-3-2-4-6-22)33(42)37-32-29-18-23(7-10-30(29)38-39-32)15-24-16-25(34)19-26(35)17-24/h2-10,16-20,36H,11-15,21H2,1H3,(H2,37,38,39,42)
InChIKeyFHBOTJCJFOSNER-UHFFFAOYSA-N
XLogP6.05
TPSA76.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of 2-(benzylamino)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 25176330) is 2-(benzylamino)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 2-(benzylamino)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 2-(benzylamino)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NCc3ccccc3)c2)CC1.
What is the InChIKey of 2-(benzylamino)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is FHBOTJCJFOSNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N6O/c1-40-11-13-41(14-12-40)27-8-9-28(31(20-27)36-21-22-5-3-2-4-6-22)33(42)37-32-29-18-23(7-10-30(29)38-39-32)15-24-16-25(34)19-26(35)17-24/h2-10,16-20,36H,11-15,21H2,1H3,(H2,37,38,39,42).
What are the key properties of 2-(benzylamino)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
2-(benzylamino)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 566.66 g/mol, XLogP of 6.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 25176330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).