ethyl 2-(2-cyclohexylethyl)-4-[4-[(3,4-difluorophenyl)methylcarbamoyl]phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate

C35H39F2N3O4 — CID 11721368

IUPACethyl 2-(2-cyclohexylethyl)-4-[4-[(3,4-difluorophenyl)methylcarbamoyl]phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(CCC2CCCCC2)nc2c(c1-c1ccc(C(=O)NCc3ccc(F)c(F)c3)cc1)C(=O)NC2C(C)C
InChIInChI=1S/C35H39F2N3O4/c1-4-44-35(43)29-27(17-11-21-8-6-5-7-9-21)39-32-30(34(42)40-31(32)20(2)3)28(29)23-12-14-24(15-13-23)33(41)38-19-22-10-16-25(36)26(37)18-22/h10,12-16,18,20-21,31H,4-9,11,17,19H2,1-3H3,(H,38,41)(H,40,42)
InChIKeyWZIWKEQMRZEQEJ-UHFFFAOYSA-N
MW603.71 g/mol
LogP7.09
Rot. Bonds10

About ethyl 2-(2-cyclohexylethyl)-4-[4-[(3,4-difluorophenyl)methylcarbamoyl]phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate

ethyl 2-(2-cyclohexylethyl)-4-[4-[(3,4-difluorophenyl)methylcarbamoyl]phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate (PubChem CID 11721368) has the molecular formula C35H39F2N3O4 and a molecular weight of 603.71 g/mol. Its IUPAC name is ethyl 2-(2-cyclohexylethyl)-4-[4-[(3,4-difluorophenyl)methylcarbamoyl]phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-cyclohexylethyl)-4-[4-[(3,4-difluorophenyl)methylcarbamoyl]phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
PubChem CID11721368
Molecular FormulaC35H39F2N3O4
Molecular Weight603.71 g/mol
Exact Mass603.29
IUPAC Nameethyl 2-(2-cyclohexylethyl)-4-[4-[(3,4-difluorophenyl)methylcarbamoyl]phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(CCC2CCCCC2)nc2c(c1-c1ccc(C(=O)NCc3ccc(F)c(F)c3)cc1)C(=O)NC2C(C)C
InChIInChI=1S/C35H39F2N3O4/c1-4-44-35(43)29-27(17-11-21-8-6-5-7-9-21)39-32-30(34(42)40-31(32)20(2)3)28(29)23-12-14-24(15-13-23)33(41)38-19-22-10-16-25(36)26(37)18-22/h10,12-16,18,20-21,31H,4-9,11,17,19H2,1-3H3,(H,38,41)(H,40,42)
InChIKeyWZIWKEQMRZEQEJ-UHFFFAOYSA-N
XLogP7.09
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.71
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(2-cyclohexylethyl)-4-[4-[(3,4-difluorophenyl)methylcarbamoyl]phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyclohexylethyl)-4-[4-[(3,4-difluorophenyl)methylcarbamoyl]phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(2-cyclohexylethyl)-4-[4-[(3,4-difluorophenyl)methylcarbamoyl]phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate (CID 11721368) is ethyl 2-(2-cyclohexylethyl)-4-[4-[(3,4-difluorophenyl)methylcarbamoyl]phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-cyclohexylethyl)-4-[4-[(3,4-difluorophenyl)methylcarbamoyl]phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(2-cyclohexylethyl)-4-[4-[(3,4-difluorophenyl)methylcarbamoyl]phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate is CCOC(=O)c1c(CCC2CCCCC2)nc2c(c1-c1ccc(C(=O)NCc3ccc(F)c(F)c3)cc1)C(=O)NC2C(C)C.
What is the InChIKey of ethyl 2-(2-cyclohexylethyl)-4-[4-[(3,4-difluorophenyl)methylcarbamoyl]phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate?
The InChIKey is WZIWKEQMRZEQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F2N3O4/c1-4-44-35(43)29-27(17-11-21-8-6-5-7-9-21)39-32-30(34(42)40-31(32)20(2)3)28(29)23-12-14-24(15-13-23)33(41)38-19-22-10-16-25(36)26(37)18-22/h10,12-16,18,20-21,31H,4-9,11,17,19H2,1-3H3,(H,38,41)(H,40,42).
What are the key properties of ethyl 2-(2-cyclohexylethyl)-4-[4-[(3,4-difluorophenyl)methylcarbamoyl]phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate?
ethyl 2-(2-cyclohexylethyl)-4-[4-[(3,4-difluorophenyl)methylcarbamoyl]phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 603.71 g/mol, XLogP of 7.09, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyclohexylethyl)-4-[4-[(3,4-difluorophenyl)methylcarbamoyl]phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 11721368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).