(E)-3-[(6R)-4-[(E)-2-(3-chloro-4-pyridinyl)-4-fluoro-1-(1H-indazol-5-yl)but-1-enyl]-6-methylcyclohexa-2,4-dien-1-yl]prop-2-enoic acid

C26H23ClFN3O2 — CID 90179273

IUPAC(E)-3-[(6R)-4-[(E)-2-(3-chloro-4-pyridinyl)-4-fluoro-1-(1H-indazol-5-yl)but-1-enyl]-6-methylcyclohexa-2,4-dien-1-yl]prop-2-enoic acid
SMILESC[C@H]1C=C(/C(=C(/CCF)c2ccncc2Cl)c2ccc3[nH]ncc3c2)C=CC1/C=C/C(=O)O
InChIInChI=1S/C26H23ClFN3O2/c1-16-12-18(3-2-17(16)5-7-25(32)33)26(19-4-6-24-20(13-19)14-30-31-24)22(8-10-28)21-9-11-29-15-23(21)27/h2-7,9,11-17H,8,10H2,1H3,(H,30,31)(H,32,33)/b7-5+,26-22+/t16-,17?/m0/s1
InChIKeyWXMCDOHUCPPNMZ-FYOCYOTASA-N
MW463.94 g/mol
LogP6.27
Rot. Bonds7

About (E)-3-[(6R)-4-[(E)-2-(3-chloro-4-pyridinyl)-4-fluoro-1-(1H-indazol-5-yl)but-1-enyl]-6-methylcyclohexa-2,4-dien-1-yl]prop-2-enoic acid

(E)-3-[(6R)-4-[(E)-2-(3-chloro-4-pyridinyl)-4-fluoro-1-(1H-indazol-5-yl)but-1-enyl]-6-methylcyclohexa-2,4-dien-1-yl]prop-2-enoic acid (PubChem CID 90179273) has the molecular formula C26H23ClFN3O2 and a molecular weight of 463.94 g/mol. Its IUPAC name is (E)-3-[(6R)-4-[(E)-2-(3-chloro-4-pyridinyl)-4-fluoro-1-(1H-indazol-5-yl)but-1-enyl]-6-methylcyclohexa-2,4-dien-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(6R)-4-[(E)-2-(3-chloro-4-pyridinyl)-4-fluoro-1-(1H-indazol-5-yl)but-1-enyl]-6-methylcyclohexa-2,4-dien-1-yl]prop-2-enoic acid
PubChem CID90179273
Molecular FormulaC26H23ClFN3O2
Molecular Weight463.94 g/mol
Exact Mass463.15
IUPAC Name(E)-3-[(6R)-4-[(E)-2-(3-chloro-4-pyridinyl)-4-fluoro-1-(1H-indazol-5-yl)but-1-enyl]-6-methylcyclohexa-2,4-dien-1-yl]prop-2-enoic acid
SMILESC[C@H]1C=C(/C(=C(/CCF)c2ccncc2Cl)c2ccc3[nH]ncc3c2)C=CC1/C=C/C(=O)O
InChIInChI=1S/C26H23ClFN3O2/c1-16-12-18(3-2-17(16)5-7-25(32)33)26(19-4-6-24-20(13-19)14-30-31-24)22(8-10-28)21-9-11-29-15-23(21)27/h2-7,9,11-17H,8,10H2,1H3,(H,30,31)(H,32,33)/b7-5+,26-22+/t16-,17?/m0/s1
InChIKeyWXMCDOHUCPPNMZ-FYOCYOTASA-N
XLogP6.27
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.94
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (E)-3-[(6R)-4-[(E)-2-(3-chloro-4-pyridinyl)-4-fluoro-1-(1H-indazol-5-yl)but-1-enyl]-6-methylcyclohexa-2,4-dien-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(6R)-4-[(E)-2-(3-chloro-4-pyridinyl)-4-fluoro-1-(1H-indazol-5-yl)but-1-enyl]-6-methylcyclohexa-2,4-dien-1-yl]prop-2-enoic acid (CID 90179273) is (E)-3-[(6R)-4-[(E)-2-(3-chloro-4-pyridinyl)-4-fluoro-1-(1H-indazol-5-yl)but-1-enyl]-6-methylcyclohexa-2,4-dien-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(6R)-4-[(E)-2-(3-chloro-4-pyridinyl)-4-fluoro-1-(1H-indazol-5-yl)but-1-enyl]-6-methylcyclohexa-2,4-dien-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(6R)-4-[(E)-2-(3-chloro-4-pyridinyl)-4-fluoro-1-(1H-indazol-5-yl)but-1-enyl]-6-methylcyclohexa-2,4-dien-1-yl]prop-2-enoic acid is C[C@H]1C=C(/C(=C(/CCF)c2ccncc2Cl)c2ccc3[nH]ncc3c2)C=CC1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[(6R)-4-[(E)-2-(3-chloro-4-pyridinyl)-4-fluoro-1-(1H-indazol-5-yl)but-1-enyl]-6-methylcyclohexa-2,4-dien-1-yl]prop-2-enoic acid?
The InChIKey is WXMCDOHUCPPNMZ-FYOCYOTASA-N. The full InChI is InChI=1S/C26H23ClFN3O2/c1-16-12-18(3-2-17(16)5-7-25(32)33)26(19-4-6-24-20(13-19)14-30-31-24)22(8-10-28)21-9-11-29-15-23(21)27/h2-7,9,11-17H,8,10H2,1H3,(H,30,31)(H,32,33)/b7-5+,26-22+/t16-,17?/m0/s1.
What are the key properties of (E)-3-[(6R)-4-[(E)-2-(3-chloro-4-pyridinyl)-4-fluoro-1-(1H-indazol-5-yl)but-1-enyl]-6-methylcyclohexa-2,4-dien-1-yl]prop-2-enoic acid?
(E)-3-[(6R)-4-[(E)-2-(3-chloro-4-pyridinyl)-4-fluoro-1-(1H-indazol-5-yl)but-1-enyl]-6-methylcyclohexa-2,4-dien-1-yl]prop-2-enoic acid has a molecular weight of 463.94 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(6R)-4-[(E)-2-(3-chloro-4-pyridinyl)-4-fluoro-1-(1H-indazol-5-yl)but-1-enyl]-6-methylcyclohexa-2,4-dien-1-yl]prop-2-enoic acid is sourced from PubChem (CID 90179273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).