2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[2-(1-methylindazol-6-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid

C38H38FN5O4 — CID 123526714

About 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[2-(1-methylindazol-6-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid

2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[2-(1-methylindazol-6-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid (PubChem CID 123526714) has the molecular formula C38H38FN5O4 and a molecular weight of 647.75 g/mol. Its IUPAC name is 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[2-(1-methylindazol-6-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[2-(1-methylindazol-6-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid
• PubChem CID: 123526714
• Molecular Formula: C38H38FN5O4
• Molecular Weight: 647.75 g/mol
• Exact Mass: 647.29
• IUPAC Name: 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[2-(1-methylindazol-6-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid
• SMILES: Cc1nc2c(cc(-c3ccnc(-c4ccc5cnn(C)c5c4)c3)n2C)c(-c2c(C)c3c(c(F)c2OC(C)(C)C)OCCC3)c1CC(=O)O
• InChI: InChI=1S/C38H38FN5O4/c1-20-25-9-8-14-47-35(25)34(39)36(48-38(3,4)5)32(20)33-26(18-31(45)46)21(2)42-37-27(33)17-29(43(37)6)23-12-13-40-28(15-23)22-10-11-24-19-41-44(7)30(24)16-22/h10-13,15-17,19H,8-9,14,18H2,1-7H3,(H,45,46)
• InChIKey: FUMSFYGCURZQDA-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 104.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.75
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[2-(1-methylindazol-6-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid?

The IUPAC name of 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[2-(1-methylindazol-6-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid (CID 123526714) is 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[2-(1-methylindazol-6-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid.

What is the SMILES notation for 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[2-(1-methylindazol-6-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid?

The canonical SMILES for 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[2-(1-methylindazol-6-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid is Cc1nc2c(cc(-c3ccnc(-c4ccc5cnn(C)c5c4)c3)n2C)c(-c2c(C)c3c(c(F)c2OC(C)(C)C)OCCC3)c1CC(=O)O.

What is the InChIKey of 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[2-(1-methylindazol-6-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid?

The InChIKey is FUMSFYGCURZQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38FN5O4/c1-20-25-9-8-14-47-35(25)34(39)36(48-38(3,4)5)32(20)33-26(18-31(45)46)21(2)42-37-27(33)17-29(43(37)6)23-12-13-40-28(15-23)22-10-11-24-19-41-44(7)30(24)16-22/h10-13,15-17,19H,8-9,14,18H2,1-7H3,(H,45,46).

What are the key properties of 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[2-(1-methylindazol-6-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid?

2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[2-(1-methylindazol-6-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid has a molecular weight of 647.75 g/mol, XLogP of 7.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[8-fluoro-5-methyl-7-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-6-yl]-1,6-dimethyl-2-[2-(1-methylindazol-6-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid is sourced from PubChem (CID 123526714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).