2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C41H42FN5O6S — CID 129040988

About 2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 129040988) has the molecular formula C41H42FN5O6S and a molecular weight of 751.88 g/mol. Its IUPAC name is 2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 129040988
• Molecular Formula: C41H42FN5O6S
• Molecular Weight: 751.88 g/mol
• Exact Mass: 751.28
• IUPAC Name: 2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1c(-c2c(C(OC(C)(C)C)C(=O)O)c(C)c3c4c2cc(-c2ccnc(-c5ccc6c(cnn6C)c5)c2)n4CCN3S(C)(=O)=O)cc(F)c2c1CCCO2
• InChI: InChI=1S/C41H42FN5O6S/c1-22-27-9-8-16-52-38(27)30(42)19-28(22)35-29-20-33(25-12-13-43-31(18-25)24-10-11-32-26(17-24)21-44-45(32)6)46-14-15-47(54(7,50)51)36(37(29)46)23(2)34(35)39(40(48)49)53-41(3,4)5/h10-13,17-21,39H,8-9,14-16H2,1-7H3,(H,48,49)
• InChIKey: LKBDUHMEAUBCSL-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 128.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.88
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 129040988) is 2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(-c2c(C(OC(C)(C)C)C(=O)O)c(C)c3c4c2cc(-c2ccnc(-c5ccc6c(cnn6C)c5)c2)n4CCN3S(C)(=O)=O)cc(F)c2c1CCCO2.

What is the InChIKey of 2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is LKBDUHMEAUBCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42FN5O6S/c1-22-27-9-8-16-52-38(27)30(42)19-28(22)35-29-20-33(25-12-13-43-31(18-25)24-10-11-32-26(17-24)21-44-45(32)6)46-14-15-47(54(7,50)51)36(37(29)46)23(2)34(35)39(40(48)49)53-41(3,4)5/h10-13,17-21,39H,8-9,14-16H2,1-7H3,(H,48,49).

What are the key properties of 2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 751.88 g/mol, XLogP of 7.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 129040988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).