(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]prop-2-enoic acid

C34H32ClF2N5O4 — CID 170938400

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

(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]prop-2-enoic acid (PubChem CID 170938400) has the molecular formula C34H32ClF2N5O4 and a molecular weight of 648.11 g/mol. Its IUPAC name is (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]prop-2-enoic acid
• PubChem CID: 170938400
• Molecular Formula: C34H32ClF2N5O4
• Molecular Weight: 648.11 g/mol
• Exact Mass: 647.21
• IUPAC Name: (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]prop-2-enoic acid
• SMILES: N#CCC1(Cn2c(CN3CCC(Oc4ccc(F)c(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(/C=C/C(=O)O)cc32)CC1
• InChI: InChI=1S/C34H32ClF2N5O4/c35-24-4-3-23(27(37)18-24)20-45-33-26(36)5-7-31(40-33)46-25-9-15-41(16-10-25)19-30-39-28-6-1-22(2-8-32(43)44)17-29(28)42(30)21-34(11-12-34)13-14-38/h1-8,17-18,25H,9-13,15-16,19-21H2,(H,43,44)/b8-2+
• InChIKey: XJOSMAWWPCPWJN-KRXBUXKQSA-N
• XLogP: 6.78
• TPSA: 113.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.11
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]prop-2-enoic acid (CID 170938400) is (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]prop-2-enoic acid is N#CCC1(Cn2c(CN3CCC(Oc4ccc(F)c(OCc5ccc(Cl)cc5F)n4)CC3)nc3ccc(/C=C/C(=O)O)cc32)CC1.

What is the InChIKey of (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]prop-2-enoic acid?

The InChIKey is XJOSMAWWPCPWJN-KRXBUXKQSA-N. The full InChI is InChI=1S/C34H32ClF2N5O4/c35-24-4-3-23(27(37)18-24)20-45-33-26(36)5-7-31(40-33)46-25-9-15-41(16-10-25)19-30-39-28-6-1-22(2-8-32(43)44)17-29(28)42(30)21-34(11-12-34)13-14-38/h1-8,17-18,25H,9-13,15-16,19-21H2,(H,43,44)/b8-2+.

What are the key properties of (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]prop-2-enoic acid?

(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]prop-2-enoic acid has a molecular weight of 648.11 g/mol, XLogP of 6.78, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 170938400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).