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

C31H34F2N6O2 — CID 25175862

IUPACN-[5-[(2,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)ccc5F)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C31H34F2N6O2/c1-38-10-12-39(13-11-38)24-4-5-25(29(19-24)34-23-8-14-41-15-9-23)31(40)35-30-26-17-20(2-7-28(26)36-37-30)16-21-18-22(32)3-6-27(21)33/h2-7,17-19,23,34H,8-16H2,1H3,(H2,35,36,37,40)
InChIKeyGHJLZINDIHSFBZ-UHFFFAOYSA-N
MW560.65 g/mol
LogP5.03
Rot. Bonds7

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

N-[5-[(2,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 25175862) has the molecular formula C31H34F2N6O2 and a molecular weight of 560.65 g/mol. Its IUPAC name is N-[5-[(2,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[5-[(2,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
PubChem CID25175862
Molecular FormulaC31H34F2N6O2
Molecular Weight560.65 g/mol
Exact Mass560.27
IUPAC NameN-[5-[(2,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)ccc5F)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C31H34F2N6O2/c1-38-10-12-39(13-11-38)24-4-5-25(29(19-24)34-23-8-14-41-15-9-23)31(40)35-30-26-17-20(2-7-28(26)36-37-30)16-21-18-22(32)3-6-27(21)33/h2-7,17-19,23,34H,8-16H2,1H3,(H2,35,36,37,40)
InChIKeyGHJLZINDIHSFBZ-UHFFFAOYSA-N
XLogP5.03
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[5-[(2,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 25175862) is N-[5-[(2,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[5-[(2,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[5-[(2,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)ccc5F)cc34)c(NC3CCOCC3)c2)CC1.
What is the InChIKey of N-[5-[(2,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The InChIKey is GHJLZINDIHSFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N6O2/c1-38-10-12-39(13-11-38)24-4-5-25(29(19-24)34-23-8-14-41-15-9-23)31(40)35-30-26-17-20(2-7-28(26)36-37-30)16-21-18-22(32)3-6-27(21)33/h2-7,17-19,23,34H,8-16H2,1H3,(H2,35,36,37,40).
What are the key properties of N-[5-[(2,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
N-[5-[(2,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 560.65 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 25175862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).