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

C31H34F2N6O3 — CID 46244297

IUPACN-[5-[(2,3-difluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(OCc5cccc(F)c5F)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C31H34F2N6O3/c1-38-11-13-39(14-12-38)22-5-7-24(28(17-22)34-21-9-15-41-16-10-21)31(40)35-30-25-18-23(6-8-27(25)36-37-30)42-19-20-3-2-4-26(32)29(20)33/h2-8,17-18,21,34H,9-16,19H2,1H3,(H2,35,36,37,40)
InChIKeyZHKKAUDUEPCRDE-UHFFFAOYSA-N
MW576.65 g/mol
LogP5.02
Rot. Bonds8

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

N-[5-[(2,3-difluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 46244297) has the molecular formula C31H34F2N6O3 and a molecular weight of 576.65 g/mol. Its IUPAC name is N-[5-[(2,3-difluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[5-[(2,3-difluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
PubChem CID46244297
Molecular FormulaC31H34F2N6O3
Molecular Weight576.65 g/mol
Exact Mass576.27
IUPAC NameN-[5-[(2,3-difluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(OCc5cccc(F)c5F)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C31H34F2N6O3/c1-38-11-13-39(14-12-38)22-5-7-24(28(17-22)34-21-9-15-41-16-10-21)31(40)35-30-25-18-23(6-8-27(25)36-37-30)42-19-20-3-2-4-26(32)29(20)33/h2-8,17-18,21,34H,9-16,19H2,1H3,(H2,35,36,37,40)
InChIKeyZHKKAUDUEPCRDE-UHFFFAOYSA-N
XLogP5.02
TPSA94.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,3-difluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[5-[(2,3-difluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 46244297) is N-[5-[(2,3-difluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[5-[(2,3-difluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[5-[(2,3-difluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(OCc5cccc(F)c5F)cc34)c(NC3CCOCC3)c2)CC1.
What is the InChIKey of N-[5-[(2,3-difluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The InChIKey is ZHKKAUDUEPCRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N6O3/c1-38-11-13-39(14-12-38)22-5-7-24(28(17-22)34-21-9-15-41-16-10-21)31(40)35-30-25-18-23(6-8-27(25)36-37-30)42-19-20-3-2-4-26(32)29(20)33/h2-8,17-18,21,34H,9-16,19H2,1H3,(H2,35,36,37,40).
What are the key properties of N-[5-[(2,3-difluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
N-[5-[(2,3-difluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 576.65 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,3-difluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 46244297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).