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

C33H37F2N5O3 — CID 147140158

IUPACN-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylmethyl)benzamide
SMILESCOC(c1cc(F)cc(F)c1)c1ccc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3CC3CCOCC3)c2c1
InChIInChI=1S/C33H37F2N5O3/c1-39-9-11-40(12-10-39)27-4-5-28(23(18-27)15-21-7-13-43-14-8-21)33(41)36-32-29-19-22(3-6-30(29)37-38-32)31(42-2)24-16-25(34)20-26(35)17-24/h3-6,16-21,31H,7-15H2,1-2H3,(H2,36,37,38,41)
InChIKeyBRYISIBZEOELEW-UHFFFAOYSA-N
MW589.69 g/mol
LogP5.55
Rot. Bonds8

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

N-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylmethyl)benzamide (PubChem CID 147140158) has the molecular formula C33H37F2N5O3 and a molecular weight of 589.69 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylmethyl)benzamide
PubChem CID147140158
Molecular FormulaC33H37F2N5O3
Molecular Weight589.69 g/mol
Exact Mass589.29
IUPAC NameN-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylmethyl)benzamide
SMILESCOC(c1cc(F)cc(F)c1)c1ccc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3CC3CCOCC3)c2c1
InChIInChI=1S/C33H37F2N5O3/c1-39-9-11-40(12-10-39)27-4-5-28(23(18-27)15-21-7-13-43-14-8-21)33(41)36-32-29-19-22(3-6-30(29)37-38-32)31(42-2)24-16-25(34)20-26(35)17-24/h3-6,16-21,31H,7-15H2,1-2H3,(H2,36,37,38,41)
InChIKeyBRYISIBZEOELEW-UHFFFAOYSA-N
XLogP5.55
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylmethyl)benzamide?
The IUPAC name of N-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylmethyl)benzamide (CID 147140158) is N-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylmethyl)benzamide.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylmethyl)benzamide?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylmethyl)benzamide is COC(c1cc(F)cc(F)c1)c1ccc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3CC3CCOCC3)c2c1.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylmethyl)benzamide?
The InChIKey is BRYISIBZEOELEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2N5O3/c1-39-9-11-40(12-10-39)27-4-5-28(23(18-27)15-21-7-13-43-14-8-21)33(41)36-32-29-19-22(3-6-30(29)37-38-32)31(42-2)24-16-25(34)20-26(35)17-24/h3-6,16-21,31H,7-15H2,1-2H3,(H2,36,37,38,41).
What are the key properties of N-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylmethyl)benzamide?
N-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylmethyl)benzamide has a molecular weight of 589.69 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylmethyl)benzamide is sourced from PubChem (CID 147140158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).