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

C31H35FN6O3 — CID 46244299

IUPACN-[5-[(2-fluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(OCc5ccccc5F)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C31H35FN6O3/c1-37-12-14-38(15-13-37)23-6-8-25(29(18-23)33-22-10-16-40-17-11-22)31(39)34-30-26-19-24(7-9-28(26)35-36-30)41-20-21-4-2-3-5-27(21)32/h2-9,18-19,22,33H,10-17,20H2,1H3,(H2,34,35,36,39)
InChIKeyJBPPUSGJKHMBPB-UHFFFAOYSA-N
MW558.66 g/mol
LogP4.88
Rot. Bonds8

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

N-[5-[(2-fluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 46244299) has the molecular formula C31H35FN6O3 and a molecular weight of 558.66 g/mol. Its IUPAC name is N-[5-[(2-fluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[5-[(2-fluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
PubChem CID46244299
Molecular FormulaC31H35FN6O3
Molecular Weight558.66 g/mol
Exact Mass558.28
IUPAC NameN-[5-[(2-fluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(OCc5ccccc5F)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C31H35FN6O3/c1-37-12-14-38(15-13-37)23-6-8-25(29(18-23)33-22-10-16-40-17-11-22)31(39)34-30-26-19-24(7-9-28(26)35-36-30)41-20-21-4-2-3-5-27(21)32/h2-9,18-19,22,33H,10-17,20H2,1H3,(H2,34,35,36,39)
InChIKeyJBPPUSGJKHMBPB-UHFFFAOYSA-N
XLogP4.88
TPSA94.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-fluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[5-[(2-fluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 46244299) is N-[5-[(2-fluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[5-[(2-fluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[5-[(2-fluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(OCc5ccccc5F)cc34)c(NC3CCOCC3)c2)CC1.
What is the InChIKey of N-[5-[(2-fluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The InChIKey is JBPPUSGJKHMBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O3/c1-37-12-14-38(15-13-37)23-6-8-25(29(18-23)33-22-10-16-40-17-11-22)31(39)34-30-26-19-24(7-9-28(26)35-36-30)41-20-21-4-2-3-5-27(21)32/h2-9,18-19,22,33H,10-17,20H2,1H3,(H2,34,35,36,39).
What are the key properties of N-[5-[(2-fluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
N-[5-[(2-fluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 558.66 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-fluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 46244299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).