(2S)-2-[10-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-8-methylpyrido[1,2-b]indazol-9-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H29FN2O4 — CID 86300757

About (2S)-2-[10-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-8-methylpyrido[1,2-b]indazol-9-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[10-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-8-methylpyrido[1,2-b]indazol-9-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86300757) has the molecular formula C28H29FN2O4 and a molecular weight of 476.55 g/mol. Its IUPAC name is (2S)-2-[10-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-8-methylpyrido[1,2-b]indazol-9-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[10-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-8-methylpyrido[1,2-b]indazol-9-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 86300757
• Molecular Formula: C28H29FN2O4
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.21
• IUPAC Name: (2S)-2-[10-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-8-methylpyrido[1,2-b]indazol-9-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cn2nc3ccccc3c2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C28H29FN2O4/c1-15-14-31-24(18-9-6-7-11-21(18)30-31)23(22(15)26(27(32)33)35-28(3,4)5)19-13-20(29)25-17(16(19)2)10-8-12-34-25/h6-7,9,11,13-14,26H,8,10,12H2,1-5H3,(H,32,33)/t26-/m0/s1
• InChIKey: JAORABFFBCNCEO-SANMLTNESA-N
• XLogP: 6.18
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[10-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-8-methylpyrido[1,2-b]indazol-9-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[10-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-8-methylpyrido[1,2-b]indazol-9-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86300757) is (2S)-2-[10-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-8-methylpyrido[1,2-b]indazol-9-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[10-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-8-methylpyrido[1,2-b]indazol-9-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[10-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-8-methylpyrido[1,2-b]indazol-9-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cn2nc3ccccc3c2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[10-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-8-methylpyrido[1,2-b]indazol-9-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is JAORABFFBCNCEO-SANMLTNESA-N. The full InChI is InChI=1S/C28H29FN2O4/c1-15-14-31-24(18-9-6-7-11-21(18)30-31)23(22(15)26(27(32)33)35-28(3,4)5)19-13-20(29)25-17(16(19)2)10-8-12-34-25/h6-7,9,11,13-14,26H,8,10,12H2,1-5H3,(H,32,33)/t26-/m0/s1.

What are the key properties of (2S)-2-[10-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-8-methylpyrido[1,2-b]indazol-9-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[10-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-8-methylpyrido[1,2-b]indazol-9-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 476.55 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[10-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-8-methylpyrido[1,2-b]indazol-9-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86300757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).