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

C26H33F2N5O — CID 74398373

IUPACN-[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)cc2)CC1
InChIInChI=1S/C26H33F2N5O/c1-32-8-10-33(11-9-32)22-5-3-19(4-6-22)26(34)29-25-23-15-17(2-7-24(23)30-31-25)12-18-13-20(27)16-21(28)14-18/h3-6,13-14,16-17,23-25,30-31H,2,7-12,15H2,1H3,(H,29,34)
InChIKeyFDUCXKQIHBFSPL-UHFFFAOYSA-N
MW469.58 g/mol
LogP2.91
Rot. Bonds5

About 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

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 74398373) has the molecular formula C26H33F2N5O and a molecular weight of 469.58 g/mol. Its IUPAC name is 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 NameN-[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 CID74398373
Molecular FormulaC26H33F2N5O
Molecular Weight469.58 g/mol
Exact Mass469.27
IUPAC NameN-[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)cc2)CC1
InChIInChI=1S/C26H33F2N5O/c1-32-8-10-33(11-9-32)22-5-3-19(4-6-22)26(34)29-25-23-15-17(2-7-24(23)30-31-25)12-18-13-20(27)16-21(28)14-18/h3-6,13-14,16-17,23-25,30-31H,2,7-12,15H2,1H3,(H,29,34)
InChIKeyFDUCXKQIHBFSPL-UHFFFAOYSA-N
XLogP2.91
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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 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 74398373) is 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 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 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)cc2)CC1.
What is the InChIKey of 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 FDUCXKQIHBFSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N5O/c1-32-8-10-33(11-9-32)22-5-3-19(4-6-22)26(34)29-25-23-15-17(2-7-24(23)30-31-25)12-18-13-20(27)16-21(28)14-18/h3-6,13-14,16-17,23-25,30-31H,2,7-12,15H2,1H3,(H,29,34).
What are the key properties of 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?
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 469.58 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 74398373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).