3-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]-2-ethyl-4-methylbenzamide

C22H18ClFN4O — CID 87881791

IUPAC3-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]-2-ethyl-4-methylbenzamide
SMILESCCc1c(C(N)=O)ccc(C)c1-c1cc2[nH]nc(-c3ccc(Cl)nc3)c2cc1F
InChIInChI=1S/C22H18ClFN4O/c1-3-13-14(22(25)29)6-4-11(2)20(13)15-9-18-16(8-17(15)24)21(28-27-18)12-5-7-19(23)26-10-12/h4-10H,3H2,1-2H3,(H2,25,29)(H,27,28)
InChIKeyDDVHACOUIBEYKL-UHFFFAOYSA-N
MW408.86 g/mol
LogP5.05
Rot. Bonds4

About 3-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]-2-ethyl-4-methylbenzamide

3-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]-2-ethyl-4-methylbenzamide (PubChem CID 87881791) has the molecular formula C22H18ClFN4O and a molecular weight of 408.86 g/mol. Its IUPAC name is 3-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]-2-ethyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]-2-ethyl-4-methylbenzamide
PubChem CID87881791
Molecular FormulaC22H18ClFN4O
Molecular Weight408.86 g/mol
Exact Mass408.12
IUPAC Name3-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]-2-ethyl-4-methylbenzamide
SMILESCCc1c(C(N)=O)ccc(C)c1-c1cc2[nH]nc(-c3ccc(Cl)nc3)c2cc1F
InChIInChI=1S/C22H18ClFN4O/c1-3-13-14(22(25)29)6-4-11(2)20(13)15-9-18-16(8-17(15)24)21(28-27-18)12-5-7-19(23)26-10-12/h4-10H,3H2,1-2H3,(H2,25,29)(H,27,28)
InChIKeyDDVHACOUIBEYKL-UHFFFAOYSA-N
XLogP5.05
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.86
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]-2-ethyl-4-methylbenzamide?
The IUPAC name of 3-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]-2-ethyl-4-methylbenzamide (CID 87881791) is 3-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]-2-ethyl-4-methylbenzamide.
What is the SMILES notation for 3-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]-2-ethyl-4-methylbenzamide?
The canonical SMILES for 3-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]-2-ethyl-4-methylbenzamide is CCc1c(C(N)=O)ccc(C)c1-c1cc2[nH]nc(-c3ccc(Cl)nc3)c2cc1F.
What is the InChIKey of 3-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]-2-ethyl-4-methylbenzamide?
The InChIKey is DDVHACOUIBEYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O/c1-3-13-14(22(25)29)6-4-11(2)20(13)15-9-18-16(8-17(15)24)21(28-27-18)12-5-7-19(23)26-10-12/h4-10H,3H2,1-2H3,(H2,25,29)(H,27,28).
What are the key properties of 3-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]-2-ethyl-4-methylbenzamide?
3-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]-2-ethyl-4-methylbenzamide has a molecular weight of 408.86 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6-chloro-3-pyridinyl)-5-fluoro-1H-indazol-6-yl]-2-ethyl-4-methylbenzamide is sourced from PubChem (CID 87881791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).