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

C27H27F2N5O2 — CID 142797094

IUPAC3-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOC(c1cc(F)cc(F)c1)c1ccc2[nH]nc(-c3cc(C(N)=O)ccc3N3CCN(C)CC3)c2c1
InChIInChI=1S/C27H27F2N5O2/c1-33-7-9-34(10-8-33)24-6-4-17(27(30)35)14-22(24)25-21-13-16(3-5-23(21)31-32-25)26(36-2)18-11-19(28)15-20(29)12-18/h3-6,11-15,26H,7-10H2,1-2H3,(H2,30,35)(H,31,32)
InChIKeyVCQZOXDNFLRTOG-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.09
Rot. Bonds6

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

3-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 142797094) has the molecular formula C27H27F2N5O2 and a molecular weight of 491.54 g/mol. Its IUPAC name is 3-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name3-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID142797094
Molecular FormulaC27H27F2N5O2
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Name3-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOC(c1cc(F)cc(F)c1)c1ccc2[nH]nc(-c3cc(C(N)=O)ccc3N3CCN(C)CC3)c2c1
InChIInChI=1S/C27H27F2N5O2/c1-33-7-9-34(10-8-33)24-6-4-17(27(30)35)14-22(24)25-21-13-16(3-5-23(21)31-32-25)26(36-2)18-11-19(28)15-20(29)12-18/h3-6,11-15,26H,7-10H2,1-2H3,(H2,30,35)(H,31,32)
InChIKeyVCQZOXDNFLRTOG-UHFFFAOYSA-N
XLogP4.09
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of 3-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 142797094) is 3-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 3-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 3-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is COC(c1cc(F)cc(F)c1)c1ccc2[nH]nc(-c3cc(C(N)=O)ccc3N3CCN(C)CC3)c2c1.
What is the InChIKey of 3-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is VCQZOXDNFLRTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O2/c1-33-7-9-34(10-8-33)24-6-4-17(27(30)35)14-22(24)25-21-13-16(3-5-23(21)31-32-25)26(36-2)18-11-19(28)15-20(29)12-18/h3-6,11-15,26H,7-10H2,1-2H3,(H2,30,35)(H,31,32).
What are the key properties of 3-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
3-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 491.54 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3,5-difluorophenyl)-methoxymethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 142797094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).