(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[5-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]piperidin-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

C38H49FN6O6 — CID 86579454

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[5-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]piperidin-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]1CCCN1C1CCN(c2nnc(-c3cc4c(-c5cc(F)c6c(c5C)CCCO6)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc4n3C)o2)CC1
InChIInChI=1S/C38H49FN6O6/c1-21-25-11-9-17-49-32(25)28(39)18-26(21)31-27-19-29(43(6)34(27)40-22(2)30(31)33(36(46)47)51-38(3,4)5)35-41-42-37(50-35)44-15-12-23(13-16-44)45-14-8-10-24(45)20-48-7/h18-19,23-24,33H,8-17,20H2,1-7H3,(H,46,47)/t24-,33+/m1/s1
InChIKeyWDHCVNDPFAIQBU-IANOAQMISA-N
MW704.84 g/mol
LogP6.39
Rot. Bonds9

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[5-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]piperidin-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-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]piperidin-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 86579454) has the molecular formula C38H49FN6O6 and a molecular weight of 704.84 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[5-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]piperidin-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-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]piperidin-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 CID86579454
Molecular FormulaC38H49FN6O6
Molecular Weight704.84 g/mol
Exact Mass704.37
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[5-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]piperidin-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]1CCCN1C1CCN(c2nnc(-c3cc4c(-c5cc(F)c6c(c5C)CCCO6)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc4n3C)o2)CC1
InChIInChI=1S/C38H49FN6O6/c1-21-25-11-9-17-49-32(25)28(39)18-26(21)31-27-19-29(43(6)34(27)40-22(2)30(31)33(36(46)47)51-38(3,4)5)35-41-42-37(50-35)44-15-12-23(13-16-44)45-14-8-10-24(45)20-48-7/h18-19,23-24,33H,8-17,20H2,1-7H3,(H,46,47)/t24-,33+/m1/s1
InChIKeyWDHCVNDPFAIQBU-IANOAQMISA-N
XLogP6.39
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.84
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[5-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]piperidin-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-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]piperidin-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-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]piperidin-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 86579454) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[5-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]piperidin-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-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]piperidin-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-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]piperidin-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]1CCCN1C1CCN(c2nnc(-c3cc4c(-c5cc(F)c6c(c5C)CCCO6)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc4n3C)o2)CC1.
What is the InChIKey of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[5-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]piperidin-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 WDHCVNDPFAIQBU-IANOAQMISA-N. The full InChI is InChI=1S/C38H49FN6O6/c1-21-25-11-9-17-49-32(25)28(39)18-26(21)31-27-19-29(43(6)34(27)40-22(2)30(31)33(36(46)47)51-38(3,4)5)35-41-42-37(50-35)44-15-12-23(13-16-44)45-14-8-10-24(45)20-48-7/h18-19,23-24,33H,8-17,20H2,1-7H3,(H,46,47)/t24-,33+/m1/s1.
What are the key properties of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[5-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]piperidin-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-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]piperidin-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 704.84 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 11 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-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]piperidin-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 86579454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).