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

C32H33ClFN5O4S — CID 87500292

IUPACmethyl 3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]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)c1cccc(OC2CCN(CCF)CC2)c1Cl
InChIInChI=1S/C32H33ClFN5O4S/c1-20(24-5-4-6-27(30(24)33)43-23-9-12-38(13-10-23)14-11-34)42-28-16-29(44-31(28)32(40)41-3)39-19-35-25-15-21(7-8-26(25)39)22-17-36-37(2)18-22/h4-8,15-20,23H,9-14H2,1-3H3/t20-/m1/s1
InChIKeyJRBSEXVSSRREKH-HXUWFJFHSA-N
MW638.17 g/mol
LogP6.88
Rot. Bonds10

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

methyl 3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate (PubChem CID 87500292) has the molecular formula C32H33ClFN5O4S and a molecular weight of 638.17 g/mol. Its IUPAC name is methyl 3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate
PubChem CID87500292
Molecular FormulaC32H33ClFN5O4S
Molecular Weight638.17 g/mol
Exact Mass637.19
IUPAC Namemethyl 3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]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)c1cccc(OC2CCN(CCF)CC2)c1Cl
InChIInChI=1S/C32H33ClFN5O4S/c1-20(24-5-4-6-27(30(24)33)43-23-9-12-38(13-10-23)14-11-34)42-28-16-29(44-31(28)32(40)41-3)39-19-35-25-15-21(7-8-26(25)39)22-17-36-37(2)18-22/h4-8,15-20,23H,9-14H2,1-3H3/t20-/m1/s1
InChIKeyJRBSEXVSSRREKH-HXUWFJFHSA-N
XLogP6.88
TPSA83.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.17
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate (CID 87500292) is methyl 3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]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-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]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)c1cccc(OC2CCN(CCF)CC2)c1Cl.
What is the InChIKey of methyl 3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate?
The InChIKey is JRBSEXVSSRREKH-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H33ClFN5O4S/c1-20(24-5-4-6-27(30(24)33)43-23-9-12-38(13-10-23)14-11-34)42-28-16-29(44-31(28)32(40)41-3)39-19-35-25-15-21(7-8-26(25)39)22-17-36-37(2)18-22/h4-8,15-20,23H,9-14H2,1-3H3/t20-/m1/s1.
What are the key properties of methyl 3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate?
methyl 3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate has a molecular weight of 638.17 g/mol, XLogP of 6.88, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R)-1-[2-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 87500292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).