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

C35H37FN4O5 — CID 86576954

IUPAC(2S)-2-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1noc(C)c1-c1cc(-c2cc3c(-c4cc(F)c5c(c4C)CCCO5)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3n2C)ccn1
InChIInChI=1S/C35H37FN4O5/c1-17-22-10-9-13-43-31(22)25(36)15-23(17)30-24-16-27(21-11-12-37-26(14-21)28-19(3)39-45-20(28)4)40(8)33(24)38-18(2)29(30)32(34(41)42)44-35(5,6)7/h11-12,14-16,32H,9-10,13H2,1-8H3,(H,41,42)/t32-/m0/s1
InChIKeyJDUBSENYKKGAQK-YTTGMZPUSA-N
MW612.70 g/mol
LogP7.60
Rot. Bonds6

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

(2S)-2-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86576954) has the molecular formula C35H37FN4O5 and a molecular weight of 612.70 g/mol. Its IUPAC name is (2S)-2-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86576954
Molecular FormulaC35H37FN4O5
Molecular Weight612.70 g/mol
Exact Mass612.27
IUPAC Name(2S)-2-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1noc(C)c1-c1cc(-c2cc3c(-c4cc(F)c5c(c4C)CCCO5)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3n2C)ccn1
InChIInChI=1S/C35H37FN4O5/c1-17-22-10-9-13-43-31(22)25(36)15-23(17)30-24-16-27(21-11-12-37-26(14-21)28-19(3)39-45-20(28)4)40(8)33(24)38-18(2)29(30)32(34(41)42)44-35(5,6)7/h11-12,14-16,32H,9-10,13H2,1-8H3,(H,41,42)/t32-/m0/s1
InChIKeyJDUBSENYKKGAQK-YTTGMZPUSA-N
XLogP7.60
TPSA112.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.70
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-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-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86576954) is (2S)-2-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-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-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1noc(C)c1-c1cc(-c2cc3c(-c4cc(F)c5c(c4C)CCCO5)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3n2C)ccn1.
What is the InChIKey of (2S)-2-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is JDUBSENYKKGAQK-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H37FN4O5/c1-17-22-10-9-13-43-31(22)25(36)15-23(17)30-24-16-27(21-11-12-37-26(14-21)28-19(3)39-45-20(28)4)40(8)33(24)38-18(2)29(30)32(34(41)42)44-35(5,6)7/h11-12,14-16,32H,9-10,13H2,1-8H3,(H,41,42)/t32-/m0/s1.
What are the key properties of (2S)-2-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 612.70 g/mol, XLogP of 7.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86576954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).