methyl 2-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C29H31ClFN3O3 — CID 90374544

IUPACmethyl 2-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2cccnc2F)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H31ClFN3O3/c1-16-18(3)34(15-20-9-8-14-32-26(20)31)27-22(16)24(19-10-12-21(30)13-11-19)23(17(2)33-27)25(28(35)36-7)37-29(4,5)6/h8-14,25H,15H2,1-7H3
InChIKeyLBHPHSVYOCUNJI-UHFFFAOYSA-N
MW524.04 g/mol
LogP6.89
Rot. Bonds6

About methyl 2-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl 2-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 90374544) has the molecular formula C29H31ClFN3O3 and a molecular weight of 524.04 g/mol. Its IUPAC name is methyl 2-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID90374544
Molecular FormulaC29H31ClFN3O3
Molecular Weight524.04 g/mol
Exact Mass523.20
IUPAC Namemethyl 2-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2cccnc2F)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H31ClFN3O3/c1-16-18(3)34(15-20-9-8-14-32-26(20)31)27-22(16)24(19-10-12-21(30)13-11-19)23(17(2)33-27)25(28(35)36-7)37-29(4,5)6/h8-14,25H,15H2,1-7H3
InChIKeyLBHPHSVYOCUNJI-UHFFFAOYSA-N
XLogP6.89
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.04
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl 2-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 90374544) is methyl 2-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl 2-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl 2-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)C(OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2cccnc2F)c1-c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is LBHPHSVYOCUNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN3O3/c1-16-18(3)34(15-20-9-8-14-32-26(20)31)27-22(16)24(19-10-12-21(30)13-11-19)23(17(2)33-27)25(28(35)36-7)37-29(4,5)6/h8-14,25H,15H2,1-7H3.
What are the key properties of methyl 2-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl 2-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 524.04 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-chlorophenyl)-1-[(2-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 90374544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).