(2S)-2-[2-(cyclohexylcarbamoyl)-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

C32H40FN3O5 — CID 86579681

IUPAC(2S)-2-[2-(cyclohexylcarbamoyl)-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
SMILESCc1nc2c(cc(C(=O)NC3CCCCC3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H40FN3O5/c1-17-20-13-10-14-40-27(20)23(33)15-21(17)26-22-16-24(30(37)35-19-11-8-7-9-12-19)36(6)29(22)34-18(2)25(26)28(31(38)39)41-32(3,4)5/h15-16,19,28H,7-14H2,1-6H3,(H,35,37)(H,38,39)/t28-/m0/s1
InChIKeyLWTXMQHNMZSDFB-NDEPHWFRSA-N
MW565.69 g/mol
LogP6.32
Rot. Bonds6

About (2S)-2-[2-(cyclohexylcarbamoyl)-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-(cyclohexylcarbamoyl)-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 86579681) has the molecular formula C32H40FN3O5 and a molecular weight of 565.69 g/mol. Its IUPAC name is (2S)-2-[2-(cyclohexylcarbamoyl)-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-(cyclohexylcarbamoyl)-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 CID86579681
Molecular FormulaC32H40FN3O5
Molecular Weight565.69 g/mol
Exact Mass565.30
IUPAC Name(2S)-2-[2-(cyclohexylcarbamoyl)-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
SMILESCc1nc2c(cc(C(=O)NC3CCCCC3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H40FN3O5/c1-17-20-13-10-14-40-27(20)23(33)15-21(17)26-22-16-24(30(37)35-19-11-8-7-9-12-19)36(6)29(22)34-18(2)25(26)28(31(38)39)41-32(3,4)5/h15-16,19,28H,7-14H2,1-6H3,(H,35,37)(H,38,39)/t28-/m0/s1
InChIKeyLWTXMQHNMZSDFB-NDEPHWFRSA-N
XLogP6.32
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.69
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[2-(cyclohexylcarbamoyl)-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-(cyclohexylcarbamoyl)-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-(cyclohexylcarbamoyl)-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 86579681) is (2S)-2-[2-(cyclohexylcarbamoyl)-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-(cyclohexylcarbamoyl)-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-(cyclohexylcarbamoyl)-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 Cc1nc2c(cc(C(=O)NC3CCCCC3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[2-(cyclohexylcarbamoyl)-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 LWTXMQHNMZSDFB-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H40FN3O5/c1-17-20-13-10-14-40-27(20)23(33)15-21(17)26-22-16-24(30(37)35-19-11-8-7-9-12-19)36(6)29(22)34-18(2)25(26)28(31(38)39)41-32(3,4)5/h15-16,19,28H,7-14H2,1-6H3,(H,35,37)(H,38,39)/t28-/m0/s1.
What are the key properties of (2S)-2-[2-(cyclohexylcarbamoyl)-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-(cyclohexylcarbamoyl)-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 565.69 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(cyclohexylcarbamoyl)-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 86579681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).