(E)-3-[5-(N-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]anilino)-3-pyridinyl]prop-2-enoic acid

C29H23ClN4O2 — CID 118367759

About (E)-3-[5-(N-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]anilino)-3-pyridinyl]prop-2-enoic acid

(E)-3-[5-(N-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]anilino)-3-pyridinyl]prop-2-enoic acid (PubChem CID 118367759) has the molecular formula C29H23ClN4O2 and a molecular weight of 495.99 g/mol. Its IUPAC name is (E)-3-[5-(N-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]anilino)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[5-(N-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]anilino)-3-pyridinyl]prop-2-enoic acid
• PubChem CID: 118367759
• Molecular Formula: C29H23ClN4O2
• Molecular Weight: 495.99 g/mol
• Exact Mass: 495.16
• IUPAC Name: (E)-3-[5-(N-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]anilino)-3-pyridinyl]prop-2-enoic acid
• SMILES: [2H]C(c1ccc(-c2ccc3c(cnn3C)c2)cc1Cl)N(c1ccccc1)c1cncc(/C=C/C(=O)O)c1
• InChI: InChI=1S/C29H23ClN4O2/c1-33-28-11-10-21(14-24(28)17-32-33)22-8-9-23(27(30)15-22)19-34(25-5-3-2-4-6-25)26-13-20(16-31-18-26)7-12-29(35)36/h2-18H,19H2,1H3,(H,35,36)/b12-7+/i19D
• InChIKey: IYDORCYKZGEMBJ-LZZXYOGYSA-N
• XLogP: 6.72
• TPSA: 71.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.99
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(N-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]anilino)-3-pyridinyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[5-(N-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]anilino)-3-pyridinyl]prop-2-enoic acid (CID 118367759) is (E)-3-[5-(N-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]anilino)-3-pyridinyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[5-(N-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]anilino)-3-pyridinyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[5-(N-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]anilino)-3-pyridinyl]prop-2-enoic acid is [2H]C(c1ccc(-c2ccc3c(cnn3C)c2)cc1Cl)N(c1ccccc1)c1cncc(/C=C/C(=O)O)c1.

What is the InChIKey of (E)-3-[5-(N-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]anilino)-3-pyridinyl]prop-2-enoic acid?

The InChIKey is IYDORCYKZGEMBJ-LZZXYOGYSA-N. The full InChI is InChI=1S/C29H23ClN4O2/c1-33-28-11-10-21(14-24(28)17-32-33)22-8-9-23(27(30)15-22)19-34(25-5-3-2-4-6-25)26-13-20(16-31-18-26)7-12-29(35)36/h2-18H,19H2,1H3,(H,35,36)/b12-7+/i19D.

What are the key properties of (E)-3-[5-(N-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]anilino)-3-pyridinyl]prop-2-enoic acid?

(E)-3-[5-(N-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]anilino)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 495.99 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(N-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]-deuteriomethyl]anilino)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 118367759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).