3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid

C27H24FN3O3 — CID 154070847

IUPAC3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2n[nH]c(F)c2c1)c1ccc(OC)nc1C
InChIInChI=1S/C27H24FN3O3/c1-4-20(21-11-13-24(34-3)29-16(21)2)26(18-8-5-17(6-9-18)7-14-25(32)33)19-10-12-23-22(15-19)27(28)31-30-23/h5-15H,4H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyHBMBBDCKVDMBKH-UHFFFAOYSA-N
MW457.51 g/mol
LogP5.88
Rot. Bonds7

About 3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid

3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 154070847) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is 3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID154070847
Molecular FormulaC27H24FN3O3
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC Name3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2n[nH]c(F)c2c1)c1ccc(OC)nc1C
InChIInChI=1S/C27H24FN3O3/c1-4-20(21-11-13-24(34-3)29-16(21)2)26(18-8-5-17(6-9-18)7-14-25(32)33)19-10-12-23-22(15-19)27(28)31-30-23/h5-15H,4H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyHBMBBDCKVDMBKH-UHFFFAOYSA-N
XLogP5.88
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid (CID 154070847) is 3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid is CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2n[nH]c(F)c2c1)c1ccc(OC)nc1C.
What is the InChIKey of 3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is HBMBBDCKVDMBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3/c1-4-20(21-11-13-24(34-3)29-16(21)2)26(18-8-5-17(6-9-18)7-14-25(32)33)19-10-12-23-22(15-19)27(28)31-30-23/h5-15H,4H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid?
3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 457.51 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(3-fluoro-2H-indazol-5-yl)-2-(6-methoxy-2-methyl-3-pyridinyl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 154070847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).