2,5-difluoro-4-methoxy-2,3-dihydro-1H-indene;2-[2-(4-fluorophenyl)ethyl]-4-[7-(methylamino)thieno[2,3-c]pyridin-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-6-propyl-7H-pyrrolo[3,4-b]pyridin-5-one

C39H37F3N6O3S — CID 176673535

IUPAC2,5-difluoro-4-methoxy-2,3-dihydro-1H-indene;2-[2-(4-fluorophenyl)ethyl]-4-[7-(methylamino)thieno[2,3-c]pyridin-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-6-propyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCCN1Cc2nc(CCc3ccc(F)cc3)c(-c3nnc(C)o3)c(-c3cc4ccnc(NC)c4s3)c2C1=O.COc1c(F)ccc2c1CC(F)C2
InChIInChI=1S/C29H27FN6O2S.C10H10F2O/c1-4-13-36-15-21-24(29(36)37)25(22-14-18-11-12-32-27(31-3)26(18)39-22)23(28-35-34-16(2)38-28)20(33-21)10-7-17-5-8-19(30)9-6-17;1-13-10-8-5-7(11)4-6(8)2-3-9(10)12/h5-6,8-9,11-12,14H,4,7,10,13,15H2,1-3H3,(H,31,32);2-3,7H,4-5H2,1H3
InChIKeyPRGVAJCGIBKZMH-UHFFFAOYSA-N
MW726.83 g/mol
LogP8.32
Rot. Bonds9

About 2,5-difluoro-4-methoxy-2,3-dihydro-1H-indene;2-[2-(4-fluorophenyl)ethyl]-4-[7-(methylamino)thieno[2,3-c]pyridin-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-6-propyl-7H-pyrrolo[3,4-b]pyridin-5-one

2,5-difluoro-4-methoxy-2,3-dihydro-1H-indene;2-[2-(4-fluorophenyl)ethyl]-4-[7-(methylamino)thieno[2,3-c]pyridin-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-6-propyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 176673535) has the molecular formula C39H37F3N6O3S and a molecular weight of 726.83 g/mol. Its IUPAC name is 2,5-difluoro-4-methoxy-2,3-dihydro-1H-indene;2-[2-(4-fluorophenyl)ethyl]-4-[7-(methylamino)thieno[2,3-c]pyridin-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-6-propyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2,5-difluoro-4-methoxy-2,3-dihydro-1H-indene;2-[2-(4-fluorophenyl)ethyl]-4-[7-(methylamino)thieno[2,3-c]pyridin-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-6-propyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID176673535
Molecular FormulaC39H37F3N6O3S
Molecular Weight726.83 g/mol
Exact Mass726.26
IUPAC Name2,5-difluoro-4-methoxy-2,3-dihydro-1H-indene;2-[2-(4-fluorophenyl)ethyl]-4-[7-(methylamino)thieno[2,3-c]pyridin-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-6-propyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCCN1Cc2nc(CCc3ccc(F)cc3)c(-c3nnc(C)o3)c(-c3cc4ccnc(NC)c4s3)c2C1=O.COc1c(F)ccc2c1CC(F)C2
InChIInChI=1S/C29H27FN6O2S.C10H10F2O/c1-4-13-36-15-21-24(29(36)37)25(22-14-18-11-12-32-27(31-3)26(18)39-22)23(28-35-34-16(2)38-28)20(33-21)10-7-17-5-8-19(30)9-6-17;1-13-10-8-5-7(11)4-6(8)2-3-9(10)12/h5-6,8-9,11-12,14H,4,7,10,13,15H2,1-3H3,(H,31,32);2-3,7H,4-5H2,1H3
InChIKeyPRGVAJCGIBKZMH-UHFFFAOYSA-N
XLogP8.32
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.83
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2,5-difluoro-4-methoxy-2,3-dihydro-1H-indene;2-[2-(4-fluorophenyl)ethyl]-4-[7-(methylamino)thieno[2,3-c]pyridin-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-6-propyl-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-methoxy-2,3-dihydro-1H-indene;2-[2-(4-fluorophenyl)ethyl]-4-[7-(methylamino)thieno[2,3-c]pyridin-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-6-propyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2,5-difluoro-4-methoxy-2,3-dihydro-1H-indene;2-[2-(4-fluorophenyl)ethyl]-4-[7-(methylamino)thieno[2,3-c]pyridin-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-6-propyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 176673535) is 2,5-difluoro-4-methoxy-2,3-dihydro-1H-indene;2-[2-(4-fluorophenyl)ethyl]-4-[7-(methylamino)thieno[2,3-c]pyridin-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-6-propyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2,5-difluoro-4-methoxy-2,3-dihydro-1H-indene;2-[2-(4-fluorophenyl)ethyl]-4-[7-(methylamino)thieno[2,3-c]pyridin-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-6-propyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2,5-difluoro-4-methoxy-2,3-dihydro-1H-indene;2-[2-(4-fluorophenyl)ethyl]-4-[7-(methylamino)thieno[2,3-c]pyridin-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-6-propyl-7H-pyrrolo[3,4-b]pyridin-5-one is CCCN1Cc2nc(CCc3ccc(F)cc3)c(-c3nnc(C)o3)c(-c3cc4ccnc(NC)c4s3)c2C1=O.COc1c(F)ccc2c1CC(F)C2.
What is the InChIKey of 2,5-difluoro-4-methoxy-2,3-dihydro-1H-indene;2-[2-(4-fluorophenyl)ethyl]-4-[7-(methylamino)thieno[2,3-c]pyridin-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-6-propyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is PRGVAJCGIBKZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O2S.C10H10F2O/c1-4-13-36-15-21-24(29(36)37)25(22-14-18-11-12-32-27(31-3)26(18)39-22)23(28-35-34-16(2)38-28)20(33-21)10-7-17-5-8-19(30)9-6-17;1-13-10-8-5-7(11)4-6(8)2-3-9(10)12/h5-6,8-9,11-12,14H,4,7,10,13,15H2,1-3H3,(H,31,32);2-3,7H,4-5H2,1H3.
What are the key properties of 2,5-difluoro-4-methoxy-2,3-dihydro-1H-indene;2-[2-(4-fluorophenyl)ethyl]-4-[7-(methylamino)thieno[2,3-c]pyridin-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-6-propyl-7H-pyrrolo[3,4-b]pyridin-5-one?
2,5-difluoro-4-methoxy-2,3-dihydro-1H-indene;2-[2-(4-fluorophenyl)ethyl]-4-[7-(methylamino)thieno[2,3-c]pyridin-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-6-propyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 726.83 g/mol, XLogP of 8.32, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-methoxy-2,3-dihydro-1H-indene;2-[2-(4-fluorophenyl)ethyl]-4-[7-(methylamino)thieno[2,3-c]pyridin-2-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)-6-propyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 176673535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).