(2R)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C30H31FN2O4 — CID 126659700

About (2R)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2R)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126659700) has the molecular formula C30H31FN2O4 and a molecular weight of 502.59 g/mol. Its IUPAC name is (2R)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 126659700
• Molecular Formula: C30H31FN2O4
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.23
• IUPAC Name: (2R)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2c(ccn2Cc2ccc(F)cc2)c(-c2ccc3c(c2)CCCO3)c1[C@@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C30H31FN2O4/c1-18-25(27(29(34)35)37-30(2,3)4)26(21-9-12-24-20(16-21)6-5-15-36-24)23-13-14-33(28(23)32-18)17-19-7-10-22(31)11-8-19/h7-14,16,27H,5-6,15,17H2,1-4H3,(H,34,35)/t27-/m1/s1
• InChIKey: UOHRLDTYTMDRIN-HHHXNRCGSA-N
• XLogP: 6.46
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2R)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126659700) is (2R)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2R)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2R)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(ccn2Cc2ccc(F)cc2)c(-c2ccc3c(c2)CCCO3)c1[C@@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2R)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is UOHRLDTYTMDRIN-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H31FN2O4/c1-18-25(27(29(34)35)37-30(2,3)4)26(21-9-12-24-20(16-21)6-5-15-36-24)23-13-14-33(28(23)32-18)17-19-7-10-22(31)11-8-19/h7-14,16,27H,5-6,15,17H2,1-4H3,(H,34,35)/t27-/m1/s1.

What are the key properties of (2R)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2R)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 502.59 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126659700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).