(2S)-2-[4-(4-chlorophenyl)-1-[(6-fluoro-1,2-dihydropyridin-3-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H31ClFN3O3 — CID 146222965

IUPAC(2S)-2-[4-(4-chlorophenyl)-1-[(6-fluoro-1,2-dihydropyridin-3-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(C)c(C)n2CC2=CC=C(F)NC2)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C28H31ClFN3O3/c1-15-17(3)33(14-18-7-12-21(30)31-13-18)26-22(15)24(19-8-10-20(29)11-9-19)23(16(2)32-26)25(27(34)35)36-28(4,5)6/h7-12,25,31H,13-14H2,1-6H3,(H,34,35)/t25-/m0/s1
InChIKeyXBLIXQLVTHJCPB-VWLOTQADSA-N
MW512.03 g/mol
LogP6.56
Rot. Bonds6

About (2S)-2-[4-(4-chlorophenyl)-1-[(6-fluoro-1,2-dihydropyridin-3-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4-chlorophenyl)-1-[(6-fluoro-1,2-dihydropyridin-3-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146222965) has the molecular formula C28H31ClFN3O3 and a molecular weight of 512.03 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenyl)-1-[(6-fluoro-1,2-dihydropyridin-3-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4-chlorophenyl)-1-[(6-fluoro-1,2-dihydropyridin-3-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID146222965
Molecular FormulaC28H31ClFN3O3
Molecular Weight512.03 g/mol
Exact Mass511.20
IUPAC Name(2S)-2-[4-(4-chlorophenyl)-1-[(6-fluoro-1,2-dihydropyridin-3-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(C)c(C)n2CC2=CC=C(F)NC2)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C28H31ClFN3O3/c1-15-17(3)33(14-18-7-12-21(30)31-13-18)26-22(15)24(19-8-10-20(29)11-9-19)23(16(2)32-26)25(27(34)35)36-28(4,5)6/h7-12,25,31H,13-14H2,1-6H3,(H,34,35)/t25-/m0/s1
InChIKeyXBLIXQLVTHJCPB-VWLOTQADSA-N
XLogP6.56
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.03
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (2S)-2-[4-(4-chlorophenyl)-1-[(6-fluoro-1,2-dihydropyridin-3-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-chlorophenyl)-1-[(6-fluoro-1,2-dihydropyridin-3-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(4-chlorophenyl)-1-[(6-fluoro-1,2-dihydropyridin-3-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146222965) is (2S)-2-[4-(4-chlorophenyl)-1-[(6-fluoro-1,2-dihydropyridin-3-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(4-chlorophenyl)-1-[(6-fluoro-1,2-dihydropyridin-3-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(4-chlorophenyl)-1-[(6-fluoro-1,2-dihydropyridin-3-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(c(C)c(C)n2CC2=CC=C(F)NC2)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-(4-chlorophenyl)-1-[(6-fluoro-1,2-dihydropyridin-3-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is XBLIXQLVTHJCPB-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31ClFN3O3/c1-15-17(3)33(14-18-7-12-21(30)31-13-18)26-22(15)24(19-8-10-20(29)11-9-19)23(16(2)32-26)25(27(34)35)36-28(4,5)6/h7-12,25,31H,13-14H2,1-6H3,(H,34,35)/t25-/m0/s1.
What are the key properties of (2S)-2-[4-(4-chlorophenyl)-1-[(6-fluoro-1,2-dihydropyridin-3-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4-chlorophenyl)-1-[(6-fluoro-1,2-dihydropyridin-3-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 512.03 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-chlorophenyl)-1-[(6-fluoro-1,2-dihydropyridin-3-yl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 146222965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).