(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid

C34H33ClF2N6O4 — CID 170938631

IUPAC(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid
SMILESCCn1cncc1Cn1c(CN2CCC(Oc3ccc(F)c(COc4ccc(Cl)cc4F)n3)CC2)nc2ccc(/C=C/C(=O)O)cc21
InChIInChI=1S/C34H33ClF2N6O4/c1-2-42-21-38-17-24(42)18-43-30-15-22(4-10-34(44)45)3-7-28(30)39-32(43)19-41-13-11-25(12-14-41)47-33-9-6-26(36)29(40-33)20-46-31-8-5-23(35)16-27(31)37/h3-10,15-17,21,25H,2,11-14,18-20H2,1H3,(H,44,45)/b10-4+
InChIKeyQPNHAMJOMHUFRY-ONNFQVAWSA-N
MW663.13 g/mol
LogP6.35
Rot. Bonds12

About (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid

(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid (PubChem CID 170938631) has the molecular formula C34H33ClF2N6O4 and a molecular weight of 663.13 g/mol. Its IUPAC name is (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid
PubChem CID170938631
Molecular FormulaC34H33ClF2N6O4
Molecular Weight663.13 g/mol
Exact Mass662.22
IUPAC Name(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid
SMILESCCn1cncc1Cn1c(CN2CCC(Oc3ccc(F)c(COc4ccc(Cl)cc4F)n3)CC2)nc2ccc(/C=C/C(=O)O)cc21
InChIInChI=1S/C34H33ClF2N6O4/c1-2-42-21-38-17-24(42)18-43-30-15-22(4-10-34(44)45)3-7-28(30)39-32(43)19-41-13-11-25(12-14-41)47-33-9-6-26(36)29(40-33)20-46-31-8-5-23(35)16-27(31)37/h3-10,15-17,21,25H,2,11-14,18-20H2,1H3,(H,44,45)/b10-4+
InChIKeyQPNHAMJOMHUFRY-ONNFQVAWSA-N
XLogP6.35
TPSA107.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.13
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid (CID 170938631) is (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid is CCn1cncc1Cn1c(CN2CCC(Oc3ccc(F)c(COc4ccc(Cl)cc4F)n3)CC2)nc2ccc(/C=C/C(=O)O)cc21.
What is the InChIKey of (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid?
The InChIKey is QPNHAMJOMHUFRY-ONNFQVAWSA-N. The full InChI is InChI=1S/C34H33ClF2N6O4/c1-2-42-21-38-17-24(42)18-43-30-15-22(4-10-34(44)45)3-7-28(30)39-32(43)19-41-13-11-25(12-14-41)47-33-9-6-26(36)29(40-33)20-46-31-8-5-23(35)16-27(31)37/h3-10,15-17,21,25H,2,11-14,18-20H2,1H3,(H,44,45)/b10-4+.
What are the key properties of (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid?
(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid has a molecular weight of 663.13 g/mol, XLogP of 6.35, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 170938631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).