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

C33H35F2N3O5 — CID 86579443

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(4-fluorophenyl)methylcarbamoyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(C(=O)NCc3ccc(F)cc3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H35F2N3O5/c1-17-21-8-7-13-42-28(21)24(35)14-22(17)27-23-15-25(31(39)36-16-19-9-11-20(34)12-10-19)38(6)30(23)37-18(2)26(27)29(32(40)41)43-33(3,4)5/h9-12,14-15,29H,7-8,13,16H2,1-6H3,(H,36,39)(H,40,41)/t29-/m0/s1
InChIKeyKWBFKQZAOHQDIK-LJAQVGFWSA-N
MW591.66 g/mol
LogP6.33
Rot. Bonds7

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(4-fluorophenyl)methylcarbamoyl]-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-[(4-fluorophenyl)methylcarbamoyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86579443) has the molecular formula C33H35F2N3O5 and a molecular weight of 591.66 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(4-fluorophenyl)methylcarbamoyl]-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-[(4-fluorophenyl)methylcarbamoyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86579443
Molecular FormulaC33H35F2N3O5
Molecular Weight591.66 g/mol
Exact Mass591.25
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(4-fluorophenyl)methylcarbamoyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(C(=O)NCc3ccc(F)cc3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H35F2N3O5/c1-17-21-8-7-13-42-28(21)24(35)14-22(17)27-23-15-25(31(39)36-16-19-9-11-20(34)12-10-19)38(6)30(23)37-18(2)26(27)29(32(40)41)43-33(3,4)5/h9-12,14-15,29H,7-8,13,16H2,1-6H3,(H,36,39)(H,40,41)/t29-/m0/s1
InChIKeyKWBFKQZAOHQDIK-LJAQVGFWSA-N
XLogP6.33
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.66
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(4-fluorophenyl)methylcarbamoyl]-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-[(4-fluorophenyl)methylcarbamoyl]-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-[(4-fluorophenyl)methylcarbamoyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86579443) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(4-fluorophenyl)methylcarbamoyl]-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-[(4-fluorophenyl)methylcarbamoyl]-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-[(4-fluorophenyl)methylcarbamoyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(C(=O)NCc3ccc(F)cc3)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)-2-[(4-fluorophenyl)methylcarbamoyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is KWBFKQZAOHQDIK-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H35F2N3O5/c1-17-21-8-7-13-42-28(21)24(35)14-22(17)27-23-15-25(31(39)36-16-19-9-11-20(34)12-10-19)38(6)30(23)37-18(2)26(27)29(32(40)41)43-33(3,4)5/h9-12,14-15,29H,7-8,13,16H2,1-6H3,(H,36,39)(H,40,41)/t29-/m0/s1.
What are the key properties of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(4-fluorophenyl)methylcarbamoyl]-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-[(4-fluorophenyl)methylcarbamoyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 591.66 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(4-fluorophenyl)methylcarbamoyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86579443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).