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

C35H40FN7O5 — CID 86579299

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[5-(4-pyrazol-1-ylpiperidin-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(N4CCC(n5cccn5)CC4)o3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C35H40FN7O5/c1-19-22-9-7-16-46-29(22)25(36)17-23(19)28-24-18-26(41(6)31(24)38-20(2)27(28)30(33(44)45)48-35(3,4)5)32-39-40-34(47-32)42-14-10-21(11-15-42)43-13-8-12-37-43/h8,12-13,17-18,21,30H,7,9-11,14-16H2,1-6H3,(H,44,45)/t30-/m0/s1
InChIKeyVMXBQJNYDWEOBN-PMERELPUSA-N
MW657.75 g/mol
LogP6.35
Rot. Bonds7

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[5-(4-pyrazol-1-ylpiperidin-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-(4-pyrazol-1-ylpiperidin-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 86579299) has the molecular formula C35H40FN7O5 and a molecular weight of 657.75 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-(4-pyrazol-1-ylpiperidin-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-(4-pyrazol-1-ylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86579299
Molecular FormulaC35H40FN7O5
Molecular Weight657.75 g/mol
Exact Mass657.31
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[5-(4-pyrazol-1-ylpiperidin-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(N4CCC(n5cccn5)CC4)o3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C35H40FN7O5/c1-19-22-9-7-16-46-29(22)25(36)17-23(19)28-24-18-26(41(6)31(24)38-20(2)27(28)30(33(44)45)48-35(3,4)5)32-39-40-34(47-32)42-14-10-21(11-15-42)43-13-8-12-37-43/h8,12-13,17-18,21,30H,7,9-11,14-16H2,1-6H3,(H,44,45)/t30-/m0/s1
InChIKeyVMXBQJNYDWEOBN-PMERELPUSA-N
XLogP6.35
TPSA133.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.75
LogP ≤ 56.35
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-(4-pyrazol-1-ylpiperidin-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-(4-pyrazol-1-ylpiperidin-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-(4-pyrazol-1-ylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86579299) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[5-(4-pyrazol-1-ylpiperidin-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-(4-pyrazol-1-ylpiperidin-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-(4-pyrazol-1-ylpiperidin-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(N4CCC(n5cccn5)CC4)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-(4-pyrazol-1-ylpiperidin-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 VMXBQJNYDWEOBN-PMERELPUSA-N. The full InChI is InChI=1S/C35H40FN7O5/c1-19-22-9-7-16-46-29(22)25(36)17-23(19)28-24-18-26(41(6)31(24)38-20(2)27(28)30(33(44)45)48-35(3,4)5)32-39-40-34(47-32)42-14-10-21(11-15-42)43-13-8-12-37-43/h8,12-13,17-18,21,30H,7,9-11,14-16H2,1-6H3,(H,44,45)/t30-/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-(4-pyrazol-1-ylpiperidin-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-(4-pyrazol-1-ylpiperidin-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 657.75 g/mol, XLogP of 6.35, 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-(4-pyrazol-1-ylpiperidin-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 86579299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).