4-[2-fluoro-3-[1-[2-methoxycarbonyl-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylic acid

C31H30FN5O6S — CID 68569439

IUPAC4-[2-fluoro-3-[1-[2-methoxycarbonyl-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylic acid
SMILESCOC(=O)c1sc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc1OC(C)c1cccc(OC2CCN(C(=O)O)CC2)c1F
InChIInChI=1S/C31H30FN5O6S/c1-18(22-5-4-6-25(28(22)32)43-21-9-11-36(12-10-21)31(39)40)42-26-14-27(44-29(26)30(38)41-3)37-17-33-23-13-19(7-8-24(23)37)20-15-34-35(2)16-20/h4-8,13-18,21H,9-12H2,1-3H3,(H,39,40)
InChIKeyDXMXQRBBWSHRRA-UHFFFAOYSA-N
MW619.68 g/mol
LogP6.07
Rot. Bonds8

About 4-[2-fluoro-3-[1-[2-methoxycarbonyl-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylic acid

4-[2-fluoro-3-[1-[2-methoxycarbonyl-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylic acid (PubChem CID 68569439) has the molecular formula C31H30FN5O6S and a molecular weight of 619.68 g/mol. Its IUPAC name is 4-[2-fluoro-3-[1-[2-methoxycarbonyl-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-fluoro-3-[1-[2-methoxycarbonyl-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylic acid
PubChem CID68569439
Molecular FormulaC31H30FN5O6S
Molecular Weight619.68 g/mol
Exact Mass619.19
IUPAC Name4-[2-fluoro-3-[1-[2-methoxycarbonyl-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylic acid
SMILESCOC(=O)c1sc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc1OC(C)c1cccc(OC2CCN(C(=O)O)CC2)c1F
InChIInChI=1S/C31H30FN5O6S/c1-18(22-5-4-6-25(28(22)32)43-21-9-11-36(12-10-21)31(39)40)42-26-14-27(44-29(26)30(38)41-3)37-17-33-23-13-19(7-8-24(23)37)20-15-34-35(2)16-20/h4-8,13-18,21H,9-12H2,1-3H3,(H,39,40)
InChIKeyDXMXQRBBWSHRRA-UHFFFAOYSA-N
XLogP6.07
TPSA120.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.68
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[2-fluoro-3-[1-[2-methoxycarbonyl-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-3-[1-[2-methoxycarbonyl-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-fluoro-3-[1-[2-methoxycarbonyl-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylic acid (CID 68569439) is 4-[2-fluoro-3-[1-[2-methoxycarbonyl-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-fluoro-3-[1-[2-methoxycarbonyl-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-fluoro-3-[1-[2-methoxycarbonyl-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylic acid is COC(=O)c1sc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc1OC(C)c1cccc(OC2CCN(C(=O)O)CC2)c1F.
What is the InChIKey of 4-[2-fluoro-3-[1-[2-methoxycarbonyl-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylic acid?
The InChIKey is DXMXQRBBWSHRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O6S/c1-18(22-5-4-6-25(28(22)32)43-21-9-11-36(12-10-21)31(39)40)42-26-14-27(44-29(26)30(38)41-3)37-17-33-23-13-19(7-8-24(23)37)20-15-34-35(2)16-20/h4-8,13-18,21H,9-12H2,1-3H3,(H,39,40).
What are the key properties of 4-[2-fluoro-3-[1-[2-methoxycarbonyl-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylic acid?
4-[2-fluoro-3-[1-[2-methoxycarbonyl-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylic acid has a molecular weight of 619.68 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-3-[1-[2-methoxycarbonyl-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 68569439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).