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

C35H40FN5O5 — CID 86576733

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyridin-4-ylpiperazine-1-carbonyl)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-(4-pyridin-4-ylpiperazine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86576733) has the molecular formula C35H40FN5O5 and a molecular weight of 629.73 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyridin-4-ylpiperazine-1-carbonyl)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-(4-pyridin-4-ylpiperazine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 86576733
• Molecular Formula: C35H40FN5O5
• Molecular Weight: 629.73 g/mol
• Exact Mass: 629.30
• IUPAC Name: (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyridin-4-ylpiperazine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2c(cc(C(=O)N3CCN(c4ccncc4)CC3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C35H40FN5O5/c1-20-23-8-7-17-45-30(23)26(36)18-24(20)29-25-19-27(33(42)41-15-13-40(14-16-41)22-9-11-37-12-10-22)39(6)32(25)38-21(2)28(29)31(34(43)44)46-35(3,4)5/h9-12,18-19,31H,7-8,13-17H2,1-6H3,(H,43,44)/t31-/m0/s1
• InChIKey: FSRVSLDXIJQCGO-HKBQPEDESA-N
• XLogP: 5.62
• TPSA: 110.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.73
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(4-pyridin-4-ylpiperazine-1-carbonyl)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-(4-pyridin-4-ylpiperazine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86576733) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyridin-4-ylpiperazine-1-carbonyl)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-(4-pyridin-4-ylpiperazine-1-carbonyl)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-(4-pyridin-4-ylpiperazine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(C(=O)N3CCN(c4ccncc4)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)-1,6-dimethyl-2-(4-pyridin-4-ylpiperazine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is FSRVSLDXIJQCGO-HKBQPEDESA-N. The full InChI is InChI=1S/C35H40FN5O5/c1-20-23-8-7-17-45-30(23)26(36)18-24(20)29-25-19-27(33(42)41-15-13-40(14-16-41)22-9-11-37-12-10-22)39(6)32(25)38-21(2)28(29)31(34(43)44)46-35(3,4)5/h9-12,18-19,31H,7-8,13-17H2,1-6H3,(H,43,44)/t31-/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-(4-pyridin-4-ylpiperazine-1-carbonyl)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-(4-pyridin-4-ylpiperazine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 629.73 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-(4-pyridin-4-ylpiperazine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86576733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).