methyl 2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetate

C28H33F2N3O3 — CID 90420397

IUPACmethyl 2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(N2CCC(c3cc4c(-c5cc(F)ccc5OC)c(F)cnc4[nH]3)CC2)CC1
InChIInChI=1S/C28H33F2N3O3/c1-35-25-8-5-19(29)14-21(25)27-22-15-24(32-28(22)31-16-23(27)30)18-9-11-33(12-10-18)20-6-3-17(4-7-20)13-26(34)36-2/h5,8,14-18,20H,3-4,6-7,9-13H2,1-2H3,(H,31,32)
InChIKeySDSLZENSGAYWPF-UHFFFAOYSA-N
MW497.59 g/mol
LogP5.82
Rot. Bonds6

About methyl 2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetate

methyl 2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetate (PubChem CID 90420397) has the molecular formula C28H33F2N3O3 and a molecular weight of 497.59 g/mol. Its IUPAC name is methyl 2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetate
PubChem CID90420397
Molecular FormulaC28H33F2N3O3
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Namemethyl 2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(N2CCC(c3cc4c(-c5cc(F)ccc5OC)c(F)cnc4[nH]3)CC2)CC1
InChIInChI=1S/C28H33F2N3O3/c1-35-25-8-5-19(29)14-21(25)27-22-15-24(32-28(22)31-16-23(27)30)18-9-11-33(12-10-18)20-6-3-17(4-7-20)13-26(34)36-2/h5,8,14-18,20H,3-4,6-7,9-13H2,1-2H3,(H,31,32)
InChIKeySDSLZENSGAYWPF-UHFFFAOYSA-N
XLogP5.82
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetate (CID 90420397) is methyl 2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetate is COC(=O)CC1CCC(N2CCC(c3cc4c(-c5cc(F)ccc5OC)c(F)cnc4[nH]3)CC2)CC1.
What is the InChIKey of methyl 2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetate?
The InChIKey is SDSLZENSGAYWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O3/c1-35-25-8-5-19(29)14-21(25)27-22-15-24(32-28(22)31-16-23(27)30)18-9-11-33(12-10-18)20-6-3-17(4-7-20)13-26(34)36-2/h5,8,14-18,20H,3-4,6-7,9-13H2,1-2H3,(H,31,32).
What are the key properties of methyl 2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetate?
methyl 2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetate has a molecular weight of 497.59 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]cyclohexyl]acetate is sourced from PubChem (CID 90420397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).