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

C37H47FN6O6 — CID 86579594

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[5-[(3R)-3-methyl-4-(oxan-4-yl)piperazin-1-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(N4CCN(C5CCOCC5)[C@H](C)C4)o3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H47FN6O6/c1-20-19-43(12-13-44(20)23-10-15-47-16-11-23)36-41-40-34(49-36)28-18-26-30(25-17-27(38)31-24(21(25)2)9-8-14-48-31)29(22(3)39-33(26)42(28)7)32(35(45)46)50-37(4,5)6/h17-18,20,23,32H,8-16,19H2,1-7H3,(H,45,46)/t20-,32+/m1/s1
InChIKeyKKTSRKDGFZBWOA-CGKQSPDFSA-N
MW690.82 g/mol
LogP6.00
Rot. Bonds7

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[5-[(3R)-3-methyl-4-(oxan-4-yl)piperazin-1-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-[(3R)-3-methyl-4-(oxan-4-yl)piperazin-1-yl]-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86579594) has the molecular formula C37H47FN6O6 and a molecular weight of 690.82 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-[(3R)-3-methyl-4-(oxan-4-yl)piperazin-1-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-[(3R)-3-methyl-4-(oxan-4-yl)piperazin-1-yl]-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86579594
Molecular FormulaC37H47FN6O6
Molecular Weight690.82 g/mol
Exact Mass690.35
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[5-[(3R)-3-methyl-4-(oxan-4-yl)piperazin-1-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(N4CCN(C5CCOCC5)[C@H](C)C4)o3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H47FN6O6/c1-20-19-43(12-13-44(20)23-10-15-47-16-11-23)36-41-40-34(49-36)28-18-26-30(25-17-27(38)31-24(21(25)2)9-8-14-48-31)29(22(3)39-33(26)42(28)7)32(35(45)46)50-37(4,5)6/h17-18,20,23,32H,8-16,19H2,1-7H3,(H,45,46)/t20-,32+/m1/s1
InChIKeyKKTSRKDGFZBWOA-CGKQSPDFSA-N
XLogP6.00
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.82
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[5-[(3R)-3-methyl-4-(oxan-4-yl)piperazin-1-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-[(3R)-3-methyl-4-(oxan-4-yl)piperazin-1-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-[(3R)-3-methyl-4-(oxan-4-yl)piperazin-1-yl]-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86579594) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[5-[(3R)-3-methyl-4-(oxan-4-yl)piperazin-1-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-[(3R)-3-methyl-4-(oxan-4-yl)piperazin-1-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-[(3R)-3-methyl-4-(oxan-4-yl)piperazin-1-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(N4CCN(C5CCOCC5)[C@H](C)C4)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-[(3R)-3-methyl-4-(oxan-4-yl)piperazin-1-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 KKTSRKDGFZBWOA-CGKQSPDFSA-N. The full InChI is InChI=1S/C37H47FN6O6/c1-20-19-43(12-13-44(20)23-10-15-47-16-11-23)36-41-40-34(49-36)28-18-26-30(25-17-27(38)31-24(21(25)2)9-8-14-48-31)29(22(3)39-33(26)42(28)7)32(35(45)46)50-37(4,5)6/h17-18,20,23,32H,8-16,19H2,1-7H3,(H,45,46)/t20-,32+/m1/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-[(3R)-3-methyl-4-(oxan-4-yl)piperazin-1-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-[(3R)-3-methyl-4-(oxan-4-yl)piperazin-1-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 690.82 g/mol, XLogP of 6.00, 7 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)-1,6-dimethyl-2-[5-[(3R)-3-methyl-4-(oxan-4-yl)piperazin-1-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 86579594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).