2-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid

C34H31F3N2O3 — CID 126616101

About 2-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid

2-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid (PubChem CID 126616101) has the molecular formula C34H31F3N2O3 and a molecular weight of 572.63 g/mol. Its IUPAC name is 2-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid
• PubChem CID: 126616101
• Molecular Formula: C34H31F3N2O3
• Molecular Weight: 572.63 g/mol
• Exact Mass: 572.23
• IUPAC Name: 2-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid
• SMILES: Cc1nc(C)c(-c2ccc3c(c2)CCN(Cc2ccccc2F)C3)c(-c2ccc3c(c2)C(F)(F)CCO3)c1CC(=O)O
• InChI: InChI=1S/C34H31F3N2O3/c1-20-27(17-31(40)41)33(24-9-10-30-28(16-24)34(36,37)12-14-42-30)32(21(2)38-20)23-7-8-25-18-39(13-11-22(25)15-23)19-26-5-3-4-6-29(26)35/h3-10,15-16H,11-14,17-19H2,1-2H3,(H,40,41)
• InChIKey: DNQSDRXERDOBJO-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.63
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid?

The IUPAC name of 2-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid (CID 126616101) is 2-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid.

What is the SMILES notation for 2-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid?

The canonical SMILES for 2-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid is Cc1nc(C)c(-c2ccc3c(c2)CCN(Cc2ccccc2F)C3)c(-c2ccc3c(c2)C(F)(F)CCO3)c1CC(=O)O.

What is the InChIKey of 2-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid?

The InChIKey is DNQSDRXERDOBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N2O3/c1-20-27(17-31(40)41)33(24-9-10-30-28(16-24)34(36,37)12-14-42-30)32(21(2)38-20)23-7-8-25-18-39(13-11-22(25)15-23)19-26-5-3-4-6-29(26)35/h3-10,15-16H,11-14,17-19H2,1-2H3,(H,40,41).

What are the key properties of 2-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid?

2-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid has a molecular weight of 572.63 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,4-difluoro-2,3-dihydrochromen-6-yl)-5-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 126616101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).