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

C31H31ClFN5O4S — CID 68573668

IUPACmethyl 3-[(1R)-1-[2-chloro-4-fluoro-3-(1-methylpiperidin-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)c1ccc(F)c(OC2CCN(C)CC2)c1Cl
InChIInChI=1S/C31H31ClFN5O4S/c1-18(22-6-7-23(33)29(28(22)32)42-21-9-11-36(2)12-10-21)41-26-14-27(43-30(26)31(39)40-4)38-17-34-24-13-19(5-8-25(24)38)20-15-35-37(3)16-20/h5-8,13-18,21H,9-12H2,1-4H3/t18-/m1/s1
InChIKeyIDDZNSYADJIOMT-GOSISDBHSA-N
MW624.14 g/mol
LogP6.68
Rot. Bonds8

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

methyl 3-[(1R)-1-[2-chloro-4-fluoro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate (PubChem CID 68573668) has the molecular formula C31H31ClFN5O4S and a molecular weight of 624.14 g/mol. Its IUPAC name is methyl 3-[(1R)-1-[2-chloro-4-fluoro-3-(1-methylpiperidin-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-4-fluoro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate
PubChem CID68573668
Molecular FormulaC31H31ClFN5O4S
Molecular Weight624.14 g/mol
Exact Mass623.18
IUPAC Namemethyl 3-[(1R)-1-[2-chloro-4-fluoro-3-(1-methylpiperidin-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)c1ccc(F)c(OC2CCN(C)CC2)c1Cl
InChIInChI=1S/C31H31ClFN5O4S/c1-18(22-6-7-23(33)29(28(22)32)42-21-9-11-36(2)12-10-21)41-26-14-27(43-30(26)31(39)40-4)38-17-34-24-13-19(5-8-25(24)38)20-15-35-37(3)16-20/h5-8,13-18,21H,9-12H2,1-4H3/t18-/m1/s1
InChIKeyIDDZNSYADJIOMT-GOSISDBHSA-N
XLogP6.68
TPSA83.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.14
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[(1R)-1-[2-chloro-4-fluoro-3-(1-methylpiperidin-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-4-fluoro-3-(1-methylpiperidin-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-4-fluoro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate (CID 68573668) is methyl 3-[(1R)-1-[2-chloro-4-fluoro-3-(1-methylpiperidin-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-4-fluoro-3-(1-methylpiperidin-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-4-fluoro-3-(1-methylpiperidin-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)c1ccc(F)c(OC2CCN(C)CC2)c1Cl.
What is the InChIKey of methyl 3-[(1R)-1-[2-chloro-4-fluoro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate?
The InChIKey is IDDZNSYADJIOMT-GOSISDBHSA-N. The full InChI is InChI=1S/C31H31ClFN5O4S/c1-18(22-6-7-23(33)29(28(22)32)42-21-9-11-36(2)12-10-21)41-26-14-27(43-30(26)31(39)40-4)38-17-34-24-13-19(5-8-25(24)38)20-15-35-37(3)16-20/h5-8,13-18,21H,9-12H2,1-4H3/t18-/m1/s1.
What are the key properties of methyl 3-[(1R)-1-[2-chloro-4-fluoro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate?
methyl 3-[(1R)-1-[2-chloro-4-fluoro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate has a molecular weight of 624.14 g/mol, XLogP of 6.68, 8 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-4-fluoro-3-(1-methylpiperidin-4-yl)oxyphenyl]ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 68573668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).