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

C32H36F2N6O — CID 25176163

IUPAC2-(cyclohexylamino)-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(NC3CCCCC3)c2)CC1
InChIInChI=1S/C32H36F2N6O/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/h7-10,16-20,25,35H,2-6,11-15H2,1H3,(H2,36,37,38,41)
InChIKeyVHSQRCDULUNORA-UHFFFAOYSA-N
MW558.68 g/mol
LogP6.18
Rot. Bonds7

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

2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 25176163) has the molecular formula C32H36F2N6O and a molecular weight of 558.68 g/mol. Its IUPAC name is 2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID25176163
Molecular FormulaC32H36F2N6O
Molecular Weight558.68 g/mol
Exact Mass558.29
IUPAC Name2-(cyclohexylamino)-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(NC3CCCCC3)c2)CC1
InChIInChI=1S/C32H36F2N6O/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/h7-10,16-20,25,35H,2-6,11-15H2,1H3,(H2,36,37,38,41)
InChIKeyVHSQRCDULUNORA-UHFFFAOYSA-N
XLogP6.18
TPSA76.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of 2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 25176163) is 2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 2-(cyclohexylamino)-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(NC3CCCCC3)c2)CC1.
What is the InChIKey of 2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is VHSQRCDULUNORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N6O/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/h7-10,16-20,25,35H,2-6,11-15H2,1H3,(H2,36,37,38,41).
What are the key properties of 2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 558.68 g/mol, XLogP of 6.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 25176163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).