N-[5-[1-(3,5-difluorophenyl)propan-2-yl]indazol-1-yl]-3-[3-(methoxymethoxy)propylamino]-2-(4-methylpiperazin-1-yl)benzamide

C33H40F2N6O3 — CID 172711886

IUPACN-[5-[1-(3,5-difluorophenyl)propan-2-yl]indazol-1-yl]-3-[3-(methoxymethoxy)propylamino]-2-(4-methylpiperazin-1-yl)benzamide
SMILESCOCOCCCNc1cccc(C(=O)Nn2ncc3cc(C(C)Cc4cc(F)cc(F)c4)ccc32)c1N1CCN(C)CC1
InChIInChI=1S/C33H40F2N6O3/c1-23(16-24-17-27(34)20-28(35)18-24)25-8-9-31-26(19-25)21-37-41(31)38-33(42)29-6-4-7-30(36-10-5-15-44-22-43-3)32(29)40-13-11-39(2)12-14-40/h4,6-9,17-21,23,36H,5,10-16,22H2,1-3H3,(H,38,42)
InChIKeyFIYFBQVIVKDWOJ-UHFFFAOYSA-N
MW606.72 g/mol
LogP5.22
Rot. Bonds13

About N-[5-[1-(3,5-difluorophenyl)propan-2-yl]indazol-1-yl]-3-[3-(methoxymethoxy)propylamino]-2-(4-methylpiperazin-1-yl)benzamide

N-[5-[1-(3,5-difluorophenyl)propan-2-yl]indazol-1-yl]-3-[3-(methoxymethoxy)propylamino]-2-(4-methylpiperazin-1-yl)benzamide (PubChem CID 172711886) has the molecular formula C33H40F2N6O3 and a molecular weight of 606.72 g/mol. Its IUPAC name is N-[5-[1-(3,5-difluorophenyl)propan-2-yl]indazol-1-yl]-3-[3-(methoxymethoxy)propylamino]-2-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-[1-(3,5-difluorophenyl)propan-2-yl]indazol-1-yl]-3-[3-(methoxymethoxy)propylamino]-2-(4-methylpiperazin-1-yl)benzamide
PubChem CID172711886
Molecular FormulaC33H40F2N6O3
Molecular Weight606.72 g/mol
Exact Mass606.31
IUPAC NameN-[5-[1-(3,5-difluorophenyl)propan-2-yl]indazol-1-yl]-3-[3-(methoxymethoxy)propylamino]-2-(4-methylpiperazin-1-yl)benzamide
SMILESCOCOCCCNc1cccc(C(=O)Nn2ncc3cc(C(C)Cc4cc(F)cc(F)c4)ccc32)c1N1CCN(C)CC1
InChIInChI=1S/C33H40F2N6O3/c1-23(16-24-17-27(34)20-28(35)18-24)25-8-9-31-26(19-25)21-37-41(31)38-33(42)29-6-4-7-30(36-10-5-15-44-22-43-3)32(29)40-13-11-39(2)12-14-40/h4,6-9,17-21,23,36H,5,10-16,22H2,1-3H3,(H,38,42)
InChIKeyFIYFBQVIVKDWOJ-UHFFFAOYSA-N
XLogP5.22
TPSA83.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(3,5-difluorophenyl)propan-2-yl]indazol-1-yl]-3-[3-(methoxymethoxy)propylamino]-2-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-[1-(3,5-difluorophenyl)propan-2-yl]indazol-1-yl]-3-[3-(methoxymethoxy)propylamino]-2-(4-methylpiperazin-1-yl)benzamide (CID 172711886) is N-[5-[1-(3,5-difluorophenyl)propan-2-yl]indazol-1-yl]-3-[3-(methoxymethoxy)propylamino]-2-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-[1-(3,5-difluorophenyl)propan-2-yl]indazol-1-yl]-3-[3-(methoxymethoxy)propylamino]-2-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-[1-(3,5-difluorophenyl)propan-2-yl]indazol-1-yl]-3-[3-(methoxymethoxy)propylamino]-2-(4-methylpiperazin-1-yl)benzamide is COCOCCCNc1cccc(C(=O)Nn2ncc3cc(C(C)Cc4cc(F)cc(F)c4)ccc32)c1N1CCN(C)CC1.
What is the InChIKey of N-[5-[1-(3,5-difluorophenyl)propan-2-yl]indazol-1-yl]-3-[3-(methoxymethoxy)propylamino]-2-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is FIYFBQVIVKDWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2N6O3/c1-23(16-24-17-27(34)20-28(35)18-24)25-8-9-31-26(19-25)21-37-41(31)38-33(42)29-6-4-7-30(36-10-5-15-44-22-43-3)32(29)40-13-11-39(2)12-14-40/h4,6-9,17-21,23,36H,5,10-16,22H2,1-3H3,(H,38,42).
What are the key properties of N-[5-[1-(3,5-difluorophenyl)propan-2-yl]indazol-1-yl]-3-[3-(methoxymethoxy)propylamino]-2-(4-methylpiperazin-1-yl)benzamide?
N-[5-[1-(3,5-difluorophenyl)propan-2-yl]indazol-1-yl]-3-[3-(methoxymethoxy)propylamino]-2-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 606.72 g/mol, XLogP of 5.22, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(3,5-difluorophenyl)propan-2-yl]indazol-1-yl]-3-[3-(methoxymethoxy)propylamino]-2-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 172711886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).