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

C32H38FN5O6 — CID 86579344

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[5-[(3S)-3-methylmorpholin-4-yl]-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3nnc(N4CCOC[C@@H]4C)o3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H38FN5O6/c1-16-15-41-12-10-38(16)31-36-35-29(43-31)23-14-21-25(20-13-22(33)26-19(17(20)2)9-8-11-42-26)24(18(3)34-28(21)37(23)7)27(30(39)40)44-32(4,5)6/h13-14,16,27H,8-12,15H2,1-7H3,(H,39,40)/t16-,27-/m0/s1
InChIKeyHLRIBFMMQROABL-OQRWROFFSA-N
MW607.68 g/mol
LogP5.54
Rot. Bonds6

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

(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[5-[(3S)-3-methylmorpholin-4-yl]-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86579344) has the molecular formula C32H38FN5O6 and a molecular weight of 607.68 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[5-[(3S)-3-methylmorpholin-4-yl]-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[5-[(3S)-3-methylmorpholin-4-yl]-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86579344
Molecular FormulaC32H38FN5O6
Molecular Weight607.68 g/mol
Exact Mass607.28
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[5-[(3S)-3-methylmorpholin-4-yl]-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3nnc(N4CCOC[C@@H]4C)o3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H38FN5O6/c1-16-15-41-12-10-38(16)31-36-35-29(43-31)23-14-21-25(20-13-22(33)26-19(17(20)2)9-8-11-42-26)24(18(3)34-28(21)37(23)7)27(30(39)40)44-32(4,5)6/h13-14,16,27H,8-12,15H2,1-7H3,(H,39,40)/t16-,27-/m0/s1
InChIKeyHLRIBFMMQROABL-OQRWROFFSA-N
XLogP5.54
TPSA124.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.68
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[5-[(3S)-3-methylmorpholin-4-yl]-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[5-[(3S)-3-methylmorpholin-4-yl]-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86579344) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[5-[(3S)-3-methylmorpholin-4-yl]-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[5-[(3S)-3-methylmorpholin-4-yl]-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[5-[(3S)-3-methylmorpholin-4-yl]-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(-c3nnc(N4CCOC[C@@H]4C)o3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[5-[(3S)-3-methylmorpholin-4-yl]-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is HLRIBFMMQROABL-OQRWROFFSA-N. The full InChI is InChI=1S/C32H38FN5O6/c1-16-15-41-12-10-38(16)31-36-35-29(43-31)23-14-21-25(20-13-22(33)26-19(17(20)2)9-8-11-42-26)24(18(3)34-28(21)37(23)7)27(30(39)40)44-32(4,5)6/h13-14,16,27H,8-12,15H2,1-7H3,(H,39,40)/t16-,27-/m0/s1.
What are the key properties of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[5-[(3S)-3-methylmorpholin-4-yl]-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[5-[(3S)-3-methylmorpholin-4-yl]-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 607.68 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[5-[(3S)-3-methylmorpholin-4-yl]-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86579344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).