3-(2,2-difluoroethoxy)-4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide

C24H20F3N3O2 — CID 177377827

IUPAC3-(2,2-difluoroethoxy)-4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide
SMILESCN(Cc1cccc2cn[nH]c12)C(=O)c1ccc(-c2cccc(F)c2)c(OCC(F)F)c1
InChIInChI=1S/C24H20F3N3O2/c1-30(13-18-6-2-5-17-12-28-29-23(17)18)24(31)16-8-9-20(15-4-3-7-19(25)10-15)21(11-16)32-14-22(26)27/h2-12,22H,13-14H2,1H3,(H,28,29)
InChIKeyBKOPALPTPILNDV-UHFFFAOYSA-N
MW439.44 g/mol
LogP5.29
Rot. Bonds7

About 3-(2,2-difluoroethoxy)-4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide

3-(2,2-difluoroethoxy)-4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide (PubChem CID 177377827) has the molecular formula C24H20F3N3O2 and a molecular weight of 439.44 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide
PubChem CID177377827
Molecular FormulaC24H20F3N3O2
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Name3-(2,2-difluoroethoxy)-4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide
SMILESCN(Cc1cccc2cn[nH]c12)C(=O)c1ccc(-c2cccc(F)c2)c(OCC(F)F)c1
InChIInChI=1S/C24H20F3N3O2/c1-30(13-18-6-2-5-17-12-28-29-23(17)18)24(31)16-8-9-20(15-4-3-7-19(25)10-15)21(11-16)32-14-22(26)27/h2-12,22H,13-14H2,1H3,(H,28,29)
InChIKeyBKOPALPTPILNDV-UHFFFAOYSA-N
XLogP5.29
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.44
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide?
The IUPAC name of 3-(2,2-difluoroethoxy)-4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide (CID 177377827) is 3-(2,2-difluoroethoxy)-4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide?
The canonical SMILES for 3-(2,2-difluoroethoxy)-4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide is CN(Cc1cccc2cn[nH]c12)C(=O)c1ccc(-c2cccc(F)c2)c(OCC(F)F)c1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide?
The InChIKey is BKOPALPTPILNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2/c1-30(13-18-6-2-5-17-12-28-29-23(17)18)24(31)16-8-9-20(15-4-3-7-19(25)10-15)21(11-16)32-14-22(26)27/h2-12,22H,13-14H2,1H3,(H,28,29).
What are the key properties of 3-(2,2-difluoroethoxy)-4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide?
3-(2,2-difluoroethoxy)-4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide has a molecular weight of 439.44 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide is sourced from PubChem (CID 177377827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).