N-[5-[(3,5-difluorophenyl)methyl]-6-(3-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

C38H40F2N6O3 — CID 121418132

About N-[5-[(3,5-difluorophenyl)methyl]-6-(3-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

N-[5-[(3,5-difluorophenyl)methyl]-6-(3-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 121418132) has the molecular formula C38H40F2N6O3 and a molecular weight of 666.77 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-6-(3-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-[(3,5-difluorophenyl)methyl]-6-(3-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
• PubChem CID: 121418132
• Molecular Formula: C38H40F2N6O3
• Molecular Weight: 666.77 g/mol
• Exact Mass: 666.31
• IUPAC Name: N-[5-[(3,5-difluorophenyl)methyl]-6-(3-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
• SMILES: COc1cccc(-c2cc3[nH]nc(NC(=O)c4ccc(N5CCN(C)CC5)cc4NC4CCOCC4)c3cc2Cc2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C38H40F2N6O3/c1-45-10-12-46(13-11-45)30-6-7-32(35(22-30)41-29-8-14-49-15-9-29)38(47)42-37-34-20-26(16-24-17-27(39)21-28(40)18-24)33(23-36(34)43-44-37)25-4-3-5-31(19-25)48-2/h3-7,17-23,29,41H,8-16H2,1-2H3,(H2,42,43,44,47)
• InChIKey: QTUMZDZDOHPRBG-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 94.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.77
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-6-(3-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?

The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-6-(3-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 121418132) is N-[5-[(3,5-difluorophenyl)methyl]-6-(3-methoxyphenyl)-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)methyl]-6-(3-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?

The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-6-(3-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is COc1cccc(-c2cc3[nH]nc(NC(=O)c4ccc(N5CCN(C)CC5)cc4NC4CCOCC4)c3cc2Cc2cc(F)cc(F)c2)c1.

What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-6-(3-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?

The InChIKey is QTUMZDZDOHPRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F2N6O3/c1-45-10-12-46(13-11-45)30-6-7-32(35(22-30)41-29-8-14-49-15-9-29)38(47)42-37-34-20-26(16-24-17-27(39)21-28(40)18-24)33(23-36(34)43-44-37)25-4-3-5-31(19-25)48-2/h3-7,17-23,29,41H,8-16H2,1-2H3,(H2,42,43,44,47).

What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-6-(3-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?

N-[5-[(3,5-difluorophenyl)methyl]-6-(3-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 666.77 g/mol, XLogP of 6.70, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3,5-difluorophenyl)methyl]-6-(3-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 121418132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).