N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

C31H35FN6O2 — CID 25175861

IUPACN-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cccc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C31H35FN6O2/c1-37-11-13-38(14-12-37)25-6-7-26(29(20-25)33-24-9-15-40-16-10-24)31(39)34-30-27-19-22(5-8-28(27)35-36-30)17-21-3-2-4-23(32)18-21/h2-8,18-20,24,33H,9-17H2,1H3,(H2,34,35,36,39)
InChIKeyGMAZSCDBFSDVRI-UHFFFAOYSA-N
MW542.66 g/mol
LogP4.89
Rot. Bonds7

About N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 25175861) has the molecular formula C31H35FN6O2 and a molecular weight of 542.66 g/mol. Its IUPAC name is N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
PubChem CID25175861
Molecular FormulaC31H35FN6O2
Molecular Weight542.66 g/mol
Exact Mass542.28
IUPAC NameN-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cccc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C31H35FN6O2/c1-37-11-13-38(14-12-37)25-6-7-26(29(20-25)33-24-9-15-40-16-10-24)31(39)34-30-27-19-22(5-8-28(27)35-36-30)17-21-3-2-4-23(32)18-21/h2-8,18-20,24,33H,9-17H2,1H3,(H2,34,35,36,39)
InChIKeyGMAZSCDBFSDVRI-UHFFFAOYSA-N
XLogP4.89
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.66
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 25175861) is N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cccc(F)c5)cc34)c(NC3CCOCC3)c2)CC1.
What is the InChIKey of N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The InChIKey is GMAZSCDBFSDVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O2/c1-37-11-13-38(14-12-37)25-6-7-26(29(20-25)33-24-9-15-40-16-10-24)31(39)34-30-27-19-22(5-8-28(27)35-36-30)17-21-3-2-4-23(32)18-21/h2-8,18-20,24,33H,9-17H2,1H3,(H2,34,35,36,39).
What are the key properties of N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 542.66 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 25175861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).