N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

C31H34F2N6O3 — CID 25174896

IUPACN-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(C(O)c5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C31H34F2N6O3/c1-38-8-10-39(11-9-38)24-3-4-25(28(18-24)34-23-6-12-42-13-7-23)31(41)35-30-26-16-19(2-5-27(26)36-37-30)29(40)20-14-21(32)17-22(33)15-20/h2-5,14-18,23,29,34,40H,6-13H2,1H3,(H2,35,36,37,41)
InChIKeyADOBAOGMCIWQIJ-UHFFFAOYSA-N
MW576.65 g/mol
LogP4.52
Rot. Bonds7

About N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 25174896) has the molecular formula C31H34F2N6O3 and a molecular weight of 576.65 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
PubChem CID25174896
Molecular FormulaC31H34F2N6O3
Molecular Weight576.65 g/mol
Exact Mass576.27
IUPAC NameN-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(C(O)c5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C31H34F2N6O3/c1-38-8-10-39(11-9-38)24-3-4-25(28(18-24)34-23-6-12-42-13-7-23)31(41)35-30-26-16-19(2-5-27(26)36-37-30)29(40)20-14-21(32)17-22(33)15-20/h2-5,14-18,23,29,34,40H,6-13H2,1H3,(H2,35,36,37,41)
InChIKeyADOBAOGMCIWQIJ-UHFFFAOYSA-N
XLogP4.52
TPSA105.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.65
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 25174896) is N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(C(O)c5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The InChIKey is ADOBAOGMCIWQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N6O3/c1-38-8-10-39(11-9-38)24-3-4-25(28(18-24)34-23-6-12-42-13-7-23)31(41)35-30-26-16-19(2-5-27(26)36-37-30)29(40)20-14-21(32)17-22(33)15-20/h2-5,14-18,23,29,34,40H,6-13H2,1H3,(H2,35,36,37,41).
What are the key properties of N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 576.65 g/mol, XLogP of 4.52, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 25174896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).