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

C30H32F2N6O3 — CID 46243967

IUPACN-[5-(3,5-difluorophenoxy)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Oc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C30H32F2N6O3/c1-37-8-10-38(11-9-37)22-2-4-25(28(17-22)33-21-6-12-40-13-7-21)30(39)34-29-26-18-23(3-5-27(26)35-36-29)41-24-15-19(31)14-20(32)16-24/h2-5,14-18,21,33H,6-13H2,1H3,(H2,34,35,36,39)
InChIKeyWLTAXFPNXXKCHS-UHFFFAOYSA-N
MW562.62 g/mol
LogP5.23
Rot. Bonds7

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

N-[5-(3,5-difluorophenoxy)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 46243967) has the molecular formula C30H32F2N6O3 and a molecular weight of 562.62 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenoxy)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[5-(3,5-difluorophenoxy)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
PubChem CID46243967
Molecular FormulaC30H32F2N6O3
Molecular Weight562.62 g/mol
Exact Mass562.25
IUPAC NameN-[5-(3,5-difluorophenoxy)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Oc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C30H32F2N6O3/c1-37-8-10-38(11-9-37)22-2-4-25(28(17-22)33-21-6-12-40-13-7-21)30(39)34-29-26-18-23(3-5-27(26)35-36-29)41-24-15-19(31)14-20(32)16-24/h2-5,14-18,21,33H,6-13H2,1H3,(H2,34,35,36,39)
InChIKeyWLTAXFPNXXKCHS-UHFFFAOYSA-N
XLogP5.23
TPSA94.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.62
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenoxy)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[5-(3,5-difluorophenoxy)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 46243967) is N-[5-(3,5-difluorophenoxy)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[5-(3,5-difluorophenoxy)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[5-(3,5-difluorophenoxy)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Oc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1.
What is the InChIKey of N-[5-(3,5-difluorophenoxy)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The InChIKey is WLTAXFPNXXKCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O3/c1-37-8-10-38(11-9-37)22-2-4-25(28(17-22)33-21-6-12-40-13-7-21)30(39)34-29-26-18-23(3-5-27(26)35-36-29)41-24-15-19(31)14-20(32)16-24/h2-5,14-18,21,33H,6-13H2,1H3,(H2,34,35,36,39).
What are the key properties of N-[5-(3,5-difluorophenoxy)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
N-[5-(3,5-difluorophenoxy)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 562.62 g/mol, XLogP of 5.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-difluorophenoxy)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 46243967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).