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

C33H40FN5O6 — CID 86579641

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOC[C@@H]1CCCN1c1nnc(-c2cc3c(-c4cc(F)c5c(c4C)CCCO5)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3n2C)o1
InChIInChI=1S/C33H40FN5O6/c1-17-20-11-9-13-43-27(20)23(34)14-21(17)26-22-15-24(30-36-37-32(44-30)39-12-8-10-19(39)16-42-7)38(6)29(22)35-18(2)25(26)28(31(40)41)45-33(3,4)5/h14-15,19,28H,8-13,16H2,1-7H3,(H,40,41)/t19-,28-/m0/s1
InChIKeyLDIWMNIHDFDJTO-VKGTZQKMSA-N
MW621.71 g/mol
LogP5.93
Rot. Bonds8

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-1,6-dimethylpyrrolo[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)-2-[5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86579641) has the molecular formula C33H40FN5O6 and a molecular weight of 621.71 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-1,6-dimethylpyrrolo[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)-2-[5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86579641
Molecular FormulaC33H40FN5O6
Molecular Weight621.71 g/mol
Exact Mass621.30
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOC[C@@H]1CCCN1c1nnc(-c2cc3c(-c4cc(F)c5c(c4C)CCCO5)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3n2C)o1
InChIInChI=1S/C33H40FN5O6/c1-17-20-11-9-13-43-27(20)23(34)14-21(17)26-22-15-24(30-36-37-32(44-30)39-12-8-10-19(39)16-42-7)38(6)29(22)35-18(2)25(26)28(31(40)41)45-33(3,4)5/h14-15,19,28H,8-13,16H2,1-7H3,(H,40,41)/t19-,28-/m0/s1
InChIKeyLDIWMNIHDFDJTO-VKGTZQKMSA-N
XLogP5.93
TPSA124.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.71
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-1,6-dimethylpyrrolo[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)-2-[5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-1,6-dimethylpyrrolo[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)-2-[5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86579641) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-1,6-dimethylpyrrolo[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)-2-[5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-1,6-dimethylpyrrolo[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)-2-[5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COC[C@@H]1CCCN1c1nnc(-c2cc3c(-c4cc(F)c5c(c4C)CCCO5)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3n2C)o1.
What is the InChIKey of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is LDIWMNIHDFDJTO-VKGTZQKMSA-N. The full InChI is InChI=1S/C33H40FN5O6/c1-17-20-11-9-13-43-27(20)23(34)14-21(17)26-22-15-24(30-36-37-32(44-30)39-12-8-10-19(39)16-42-7)38(6)29(22)35-18(2)25(26)28(31(40)41)45-33(3,4)5/h14-15,19,28H,8-13,16H2,1-7H3,(H,40,41)/t19-,28-/m0/s1.
What are the key properties of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-1,6-dimethylpyrrolo[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)-2-[5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 621.71 g/mol, XLogP of 5.93, 8 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)-2-[5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86579641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).