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

C32H36F2N6O3 — CID 46244296

IUPACN-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCC(Oc1ccc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3NC3CCOCC3)c2c1)c1cc(F)cc(F)c1
InChIInChI=1S/C32H36F2N6O3/c1-20(21-15-22(33)17-23(34)16-21)43-26-4-6-29-28(19-26)31(38-37-29)36-32(41)27-5-3-25(40-11-9-39(2)10-12-40)18-30(27)35-24-7-13-42-14-8-24/h3-6,15-20,24,35H,7-14H2,1-2H3,(H2,36,37,38,41)
InChIKeyDMJWXYJTTGBJIJ-UHFFFAOYSA-N
MW590.68 g/mol
LogP5.58
Rot. Bonds8

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

N-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 46244296) has the molecular formula C32H36F2N6O3 and a molecular weight of 590.68 g/mol. Its IUPAC name is N-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
PubChem CID46244296
Molecular FormulaC32H36F2N6O3
Molecular Weight590.68 g/mol
Exact Mass590.28
IUPAC NameN-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCC(Oc1ccc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3NC3CCOCC3)c2c1)c1cc(F)cc(F)c1
InChIInChI=1S/C32H36F2N6O3/c1-20(21-15-22(33)17-23(34)16-21)43-26-4-6-29-28(19-26)31(38-37-29)36-32(41)27-5-3-25(40-11-9-39(2)10-12-40)18-30(27)35-24-7-13-42-14-8-24/h3-6,15-20,24,35H,7-14H2,1-2H3,(H2,36,37,38,41)
InChIKeyDMJWXYJTTGBJIJ-UHFFFAOYSA-N
XLogP5.58
TPSA94.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 46244296) is N-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is CC(Oc1ccc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3NC3CCOCC3)c2c1)c1cc(F)cc(F)c1.
What is the InChIKey of N-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The InChIKey is DMJWXYJTTGBJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N6O3/c1-20(21-15-22(33)17-23(34)16-21)43-26-4-6-29-28(19-26)31(38-37-29)36-32(41)27-5-3-25(40-11-9-39(2)10-12-40)18-30(27)35-24-7-13-42-14-8-24/h3-6,15-20,24,35H,7-14H2,1-2H3,(H2,36,37,38,41).
What are the key properties of N-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
N-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 590.68 g/mol, XLogP of 5.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(3,5-difluorophenyl)ethoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 46244296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).