methyl 3-[(1R)-1-(2-chloro-4-fluoro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate

C30H29ClFN5O4S — CID 68570161

IUPACmethyl 3-[(1R)-1-(2-chloro-4-fluoro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc1O[C@H](C)c1ccc(F)c(OC2CCNCC2)c1Cl
InChIInChI=1S/C30H29ClFN5O4S/c1-17(21-5-6-22(32)28(27(21)31)41-20-8-10-33-11-9-20)40-25-13-26(42-29(25)30(38)39-3)37-16-34-23-12-18(4-7-24(23)37)19-14-35-36(2)15-19/h4-7,12-17,20,33H,8-11H2,1-3H3/t17-/m1/s1
InChIKeyYPULBYNUZOODNR-QGZVFWFLSA-N
MW610.11 g/mol
LogP6.34
Rot. Bonds8

About methyl 3-[(1R)-1-(2-chloro-4-fluoro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate

methyl 3-[(1R)-1-(2-chloro-4-fluoro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate (PubChem CID 68570161) has the molecular formula C30H29ClFN5O4S and a molecular weight of 610.11 g/mol. Its IUPAC name is methyl 3-[(1R)-1-(2-chloro-4-fluoro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1R)-1-(2-chloro-4-fluoro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate
PubChem CID68570161
Molecular FormulaC30H29ClFN5O4S
Molecular Weight610.11 g/mol
Exact Mass609.16
IUPAC Namemethyl 3-[(1R)-1-(2-chloro-4-fluoro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc1O[C@H](C)c1ccc(F)c(OC2CCNCC2)c1Cl
InChIInChI=1S/C30H29ClFN5O4S/c1-17(21-5-6-22(32)28(27(21)31)41-20-8-10-33-11-9-20)40-25-13-26(42-29(25)30(38)39-3)37-16-34-23-12-18(4-7-24(23)37)19-14-35-36(2)15-19/h4-7,12-17,20,33H,8-11H2,1-3H3/t17-/m1/s1
InChIKeyYPULBYNUZOODNR-QGZVFWFLSA-N
XLogP6.34
TPSA92.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.11
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[(1R)-1-(2-chloro-4-fluoro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R)-1-(2-chloro-4-fluoro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(1R)-1-(2-chloro-4-fluoro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate (CID 68570161) is methyl 3-[(1R)-1-(2-chloro-4-fluoro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(1R)-1-(2-chloro-4-fluoro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(1R)-1-(2-chloro-4-fluoro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate is COC(=O)c1sc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc1O[C@H](C)c1ccc(F)c(OC2CCNCC2)c1Cl.
What is the InChIKey of methyl 3-[(1R)-1-(2-chloro-4-fluoro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate?
The InChIKey is YPULBYNUZOODNR-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H29ClFN5O4S/c1-17(21-5-6-22(32)28(27(21)31)41-20-8-10-33-11-9-20)40-25-13-26(42-29(25)30(38)39-3)37-16-34-23-12-18(4-7-24(23)37)19-14-35-36(2)15-19/h4-7,12-17,20,33H,8-11H2,1-3H3/t17-/m1/s1.
What are the key properties of methyl 3-[(1R)-1-(2-chloro-4-fluoro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate?
methyl 3-[(1R)-1-(2-chloro-4-fluoro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate has a molecular weight of 610.11 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R)-1-(2-chloro-4-fluoro-3-piperidin-4-yloxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 68570161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).