[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-4-ylmethanone

C26H21F2N3O — CID 6012243

IUPAC[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1N=C2/C(=C/c3ccc(F)cc3)CCCC2C1c1ccc(F)cc1
InChIInChI=1S/C26H21F2N3O/c27-21-8-4-17(5-9-21)16-20-2-1-3-23-24(20)30-31(26(32)19-12-14-29-15-13-19)25(23)18-6-10-22(28)11-7-18/h4-16,23,25H,1-3H2/b20-16+
InChIKeySEHDOBWHDBZZQU-CAPFRKAQSA-N
MW429.47 g/mol
LogP5.80
Rot. Bonds3

About [(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-4-ylmethanone

[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-4-ylmethanone (PubChem CID 6012243) has the molecular formula C26H21F2N3O and a molecular weight of 429.47 g/mol. Its IUPAC name is [(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-4-ylmethanone
PubChem CID6012243
Molecular FormulaC26H21F2N3O
Molecular Weight429.47 g/mol
Exact Mass429.17
IUPAC Name[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1N=C2/C(=C/c3ccc(F)cc3)CCCC2C1c1ccc(F)cc1
InChIInChI=1S/C26H21F2N3O/c27-21-8-4-17(5-9-21)16-20-2-1-3-23-24(20)30-31(26(32)19-12-14-29-15-13-19)25(23)18-6-10-22(28)11-7-18/h4-16,23,25H,1-3H2/b20-16+
InChIKeySEHDOBWHDBZZQU-CAPFRKAQSA-N
XLogP5.80
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-4-ylmethanone (CID 6012243) is [(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1N=C2/C(=C/c3ccc(F)cc3)CCCC2C1c1ccc(F)cc1.
What is the InChIKey of [(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-4-ylmethanone?
The InChIKey is SEHDOBWHDBZZQU-CAPFRKAQSA-N. The full InChI is InChI=1S/C26H21F2N3O/c27-21-8-4-17(5-9-21)16-20-2-1-3-23-24(20)30-31(26(32)19-12-14-29-15-13-19)25(23)18-6-10-22(28)11-7-18/h4-16,23,25H,1-3H2/b20-16+.
What are the key properties of [(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-4-ylmethanone?
[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-4-ylmethanone has a molecular weight of 429.47 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 6012243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).