(2S)-2-[2-[(E)-3-(cyclopropylmethylamino)-3-oxoprop-1-enyl]-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

C32H38FN3O5 — CID 86579556

About (2S)-2-[2-[(E)-3-(cyclopropylmethylamino)-3-oxoprop-1-enyl]-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-[(E)-3-(cyclopropylmethylamino)-3-oxoprop-1-enyl]-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 86579556) has the molecular formula C32H38FN3O5 and a molecular weight of 563.67 g/mol. Its IUPAC name is (2S)-2-[2-[(E)-3-(cyclopropylmethylamino)-3-oxoprop-1-enyl]-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-[(E)-3-(cyclopropylmethylamino)-3-oxoprop-1-enyl]-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: 86579556
• Molecular Formula: C32H38FN3O5
• Molecular Weight: 563.67 g/mol
• Exact Mass: 563.28
• IUPAC Name: (2S)-2-[2-[(E)-3-(cyclopropylmethylamino)-3-oxoprop-1-enyl]-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
• SMILES: Cc1nc2c(cc(/C=C/C(=O)NCC3CC3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C32H38FN3O5/c1-17-21-8-7-13-40-28(21)24(33)15-22(17)27-23-14-20(11-12-25(37)34-16-19-9-10-19)36(6)30(23)35-18(2)26(27)29(31(38)39)41-32(3,4)5/h11-12,14-15,19,29H,7-10,13,16H2,1-6H3,(H,34,37)(H,38,39)/b12-11+/t29-/m0/s1
• InChIKey: JNORETZBQWKXQP-ZGPJEIQWSA-N
• XLogP: 5.80
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.67
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(E)-3-(cyclopropylmethylamino)-3-oxoprop-1-enyl]-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-[(E)-3-(cyclopropylmethylamino)-3-oxoprop-1-enyl]-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 86579556) is (2S)-2-[2-[(E)-3-(cyclopropylmethylamino)-3-oxoprop-1-enyl]-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-[(E)-3-(cyclopropylmethylamino)-3-oxoprop-1-enyl]-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-[(E)-3-(cyclopropylmethylamino)-3-oxoprop-1-enyl]-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=C/C(=O)NCC3CC3)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-[(E)-3-(cyclopropylmethylamino)-3-oxoprop-1-enyl]-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 JNORETZBQWKXQP-ZGPJEIQWSA-N. The full InChI is InChI=1S/C32H38FN3O5/c1-17-21-8-7-13-40-28(21)24(33)15-22(17)27-23-14-20(11-12-25(37)34-16-19-9-10-19)36(6)30(23)35-18(2)26(27)29(31(38)39)41-32(3,4)5/h11-12,14-15,19,29H,7-10,13,16H2,1-6H3,(H,34,37)(H,38,39)/b12-11+/t29-/m0/s1.

What are the key properties of (2S)-2-[2-[(E)-3-(cyclopropylmethylamino)-3-oxoprop-1-enyl]-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-[(E)-3-(cyclopropylmethylamino)-3-oxoprop-1-enyl]-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 563.67 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(E)-3-(cyclopropylmethylamino)-3-oxoprop-1-enyl]-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 86579556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).