(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]-7-fluorobenzimidazol-5-yl]prop-2-enoic acid

C34H32ClF3N6O4 — CID 170938355

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]-7-fluorobenzimidazol-5-yl]prop-2-enoic acid
SMILESCCn1cncc1Cn1c(CN2CCC(Oc3ccc(F)c(COc4ccc(Cl)cc4F)n3)CC2)nc2c(F)cc(/C=C/C(=O)O)cc21
InChIInChI=1S/C34H32ClF3N6O4/c1-2-43-20-39-16-23(43)17-44-29-14-21(3-8-33(45)46)13-27(38)34(29)41-31(44)18-42-11-9-24(10-12-42)48-32-7-5-25(36)28(40-32)19-47-30-6-4-22(35)15-26(30)37/h3-8,13-16,20,24H,2,9-12,17-19H2,1H3,(H,45,46)/b8-3+
InChIKeyKAJDSNRVLSKKQD-FPYGCLRLSA-N
MW681.12 g/mol
LogP6.49
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]-7-fluorobenzimidazol-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]-7-fluorobenzimidazol-5-yl]prop-2-enoic acid (PubChem CID 170938355) has the molecular formula C34H32ClF3N6O4 and a molecular weight of 681.12 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]-7-fluorobenzimidazol-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]-7-fluorobenzimidazol-5-yl]prop-2-enoic acid
PubChem CID170938355
Molecular FormulaC34H32ClF3N6O4
Molecular Weight681.12 g/mol
Exact Mass680.21
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]-7-fluorobenzimidazol-5-yl]prop-2-enoic acid
SMILESCCn1cncc1Cn1c(CN2CCC(Oc3ccc(F)c(COc4ccc(Cl)cc4F)n3)CC2)nc2c(F)cc(/C=C/C(=O)O)cc21
InChIInChI=1S/C34H32ClF3N6O4/c1-2-43-20-39-16-23(43)17-44-29-14-21(3-8-33(45)46)13-27(38)34(29)41-31(44)18-42-11-9-24(10-12-42)48-32-7-5-25(36)28(40-32)19-47-30-6-4-22(35)15-26(30)37/h3-8,13-16,20,24H,2,9-12,17-19H2,1H3,(H,45,46)/b8-3+
InChIKeyKAJDSNRVLSKKQD-FPYGCLRLSA-N
XLogP6.49
TPSA107.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.12
LogP ≤ 56.49
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]-7-fluorobenzimidazol-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]-7-fluorobenzimidazol-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]-7-fluorobenzimidazol-5-yl]prop-2-enoic acid (CID 170938355) 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]-7-fluorobenzimidazol-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]-7-fluorobenzimidazol-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]-7-fluorobenzimidazol-5-yl]prop-2-enoic acid is CCn1cncc1Cn1c(CN2CCC(Oc3ccc(F)c(COc4ccc(Cl)cc4F)n3)CC2)nc2c(F)cc(/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]-7-fluorobenzimidazol-5-yl]prop-2-enoic acid?
The InChIKey is KAJDSNRVLSKKQD-FPYGCLRLSA-N. The full InChI is InChI=1S/C34H32ClF3N6O4/c1-2-43-20-39-16-23(43)17-44-29-14-21(3-8-33(45)46)13-27(38)34(29)41-31(44)18-42-11-9-24(10-12-42)48-32-7-5-25(36)28(40-32)19-47-30-6-4-22(35)15-26(30)37/h3-8,13-16,20,24H,2,9-12,17-19H2,1H3,(H,45,46)/b8-3+.
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]-7-fluorobenzimidazol-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]-7-fluorobenzimidazol-5-yl]prop-2-enoic acid has a molecular weight of 681.12 g/mol, XLogP of 6.49, 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]-7-fluorobenzimidazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 170938355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).