2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

C32H44F2N6O — CID 74398525

IUPAC2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)NC3NNC4CCC(Cc5cc(F)cc(F)c5)CC43)c(NC3CCCCC3)c2)CC1
InChIInChI=1S/C32H44F2N6O/c1-39-11-13-40(14-12-39)26-8-9-27(30(20-26)35-25-5-3-2-4-6-25)32(41)36-31-28-18-21(7-10-29(28)37-38-31)15-22-16-23(33)19-24(34)17-22/h8-9,16-17,19-21,25,28-29,31,35,37-38H,2-7,10-15,18H2,1H3,(H,36,41)
InChIKeyNHYMAUWNDMYRKF-UHFFFAOYSA-N
MW566.74 g/mol
LogP4.65
Rot. Bonds7

About 2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 74398525) has the molecular formula C32H44F2N6O and a molecular weight of 566.74 g/mol. Its IUPAC name is 2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID74398525
Molecular FormulaC32H44F2N6O
Molecular Weight566.74 g/mol
Exact Mass566.35
IUPAC Name2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)NC3NNC4CCC(Cc5cc(F)cc(F)c5)CC43)c(NC3CCCCC3)c2)CC1
InChIInChI=1S/C32H44F2N6O/c1-39-11-13-40(14-12-39)26-8-9-27(30(20-26)35-25-5-3-2-4-6-25)32(41)36-31-28-18-21(7-10-29(28)37-38-31)15-22-16-23(33)19-24(34)17-22/h8-9,16-17,19-21,25,28-29,31,35,37-38H,2-7,10-15,18H2,1H3,(H,36,41)
InChIKeyNHYMAUWNDMYRKF-UHFFFAOYSA-N
XLogP4.65
TPSA71.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.74
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of 2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 74398525) is 2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)NC3NNC4CCC(Cc5cc(F)cc(F)c5)CC43)c(NC3CCCCC3)c2)CC1.
What is the InChIKey of 2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is NHYMAUWNDMYRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F2N6O/c1-39-11-13-40(14-12-39)26-8-9-27(30(20-26)35-25-5-3-2-4-6-25)32(41)36-31-28-18-21(7-10-29(28)37-38-31)15-22-16-23(33)19-24(34)17-22/h8-9,16-17,19-21,25,28-29,31,35,37-38H,2-7,10-15,18H2,1H3,(H,36,41).
What are the key properties of 2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 566.74 g/mol, XLogP of 4.65, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 74398525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).