2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid

C35H35FN6O5 — CID 123226318

IUPAC2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid
SMILESCc1nc2c(cc(-c3nnc(-c4ccc5c(cnn5C)c4)o3)n2C)c(-c2c(C)c3c(c(F)c2OC(C)(C)C)OCCC3)c1CC(=O)O
InChIInChI=1S/C35H35FN6O5/c1-17-21-9-8-12-45-30(21)29(36)31(47-35(3,4)5)27(17)28-22(15-26(43)44)18(2)38-32-23(28)14-25(41(32)6)34-40-39-33(46-34)19-10-11-24-20(13-19)16-37-42(24)7/h10-11,13-14,16H,8-9,12,15H2,1-7H3,(H,43,44)
InChIKeyPZIDXIVZVNZHOI-UHFFFAOYSA-N
MW638.70 g/mol
LogP6.73
Rot. Bonds6

About 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid

2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid (PubChem CID 123226318) has the molecular formula C35H35FN6O5 and a molecular weight of 638.70 g/mol. Its IUPAC name is 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid
PubChem CID123226318
Molecular FormulaC35H35FN6O5
Molecular Weight638.70 g/mol
Exact Mass638.27
IUPAC Name2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid
SMILESCc1nc2c(cc(-c3nnc(-c4ccc5c(cnn5C)c4)o3)n2C)c(-c2c(C)c3c(c(F)c2OC(C)(C)C)OCCC3)c1CC(=O)O
InChIInChI=1S/C35H35FN6O5/c1-17-21-9-8-12-45-30(21)29(36)31(47-35(3,4)5)27(17)28-22(15-26(43)44)18(2)38-32-23(28)14-25(41(32)6)34-40-39-33(46-34)19-10-11-24-20(13-19)16-37-42(24)7/h10-11,13-14,16H,8-9,12,15H2,1-7H3,(H,43,44)
InChIKeyPZIDXIVZVNZHOI-UHFFFAOYSA-N
XLogP6.73
TPSA130.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.70
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid?
The IUPAC name of 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid (CID 123226318) is 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid?
The canonical SMILES for 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid is Cc1nc2c(cc(-c3nnc(-c4ccc5c(cnn5C)c4)o3)n2C)c(-c2c(C)c3c(c(F)c2OC(C)(C)C)OCCC3)c1CC(=O)O.
What is the InChIKey of 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid?
The InChIKey is PZIDXIVZVNZHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN6O5/c1-17-21-9-8-12-45-30(21)29(36)31(47-35(3,4)5)27(17)28-22(15-26(43)44)18(2)38-32-23(28)14-25(41(32)6)34-40-39-33(46-34)19-10-11-24-20(13-19)16-37-42(24)7/h10-11,13-14,16H,8-9,12,15H2,1-7H3,(H,43,44).
What are the key properties of 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid?
2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid has a molecular weight of 638.70 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid is sourced from PubChem (CID 123226318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).