N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide

C23H23F2N3O4 — CID 24817766

IUPACN-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)c(OC)c1OC
InChIInChI=1S/C23H23F2N3O4/c1-30-20-8-7-16(21(31-2)22(20)32-3)23(29)27-18-5-4-6-19-17(18)12-26-28(19)15-10-13(24)9-14(25)11-15/h7-12,18H,4-6H2,1-3H3,(H,27,29)
InChIKeyXJSLGFLEWBJOQG-UHFFFAOYSA-N
MW443.45 g/mol
LogP3.98
Rot. Bonds6

About N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide

N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide (PubChem CID 24817766) has the molecular formula C23H23F2N3O4 and a molecular weight of 443.45 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide
PubChem CID24817766
Molecular FormulaC23H23F2N3O4
Molecular Weight443.45 g/mol
Exact Mass443.17
IUPAC NameN-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)c(OC)c1OC
InChIInChI=1S/C23H23F2N3O4/c1-30-20-8-7-16(21(31-2)22(20)32-3)23(29)27-18-5-4-6-19-17(18)12-26-28(19)15-10-13(24)9-14(25)11-15/h7-12,18H,4-6H2,1-3H3,(H,27,29)
InChIKeyXJSLGFLEWBJOQG-UHFFFAOYSA-N
XLogP3.98
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide (CID 24817766) is N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide is COc1ccc(C(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)c(OC)c1OC.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide?
The InChIKey is XJSLGFLEWBJOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O4/c1-30-20-8-7-16(21(31-2)22(20)32-3)23(29)27-18-5-4-6-19-17(18)12-26-28(19)15-10-13(24)9-14(25)11-15/h7-12,18H,4-6H2,1-3H3,(H,27,29).
What are the key properties of N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide?
N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide has a molecular weight of 443.45 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,3,4-trimethoxybenzamide is sourced from PubChem (CID 24817766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).