2-[4-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]-N,N-dimethylacetamide

C28H33FN4O2 — CID 139208182

IUPAC2-[4-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCC(C2CC=C(c3cc4c(-c5cc(F)ccc5O)ccnc4[nH]3)CC2)CC1
InChIInChI=1S/C28H33FN4O2/c1-32(2)27(35)17-33-13-10-19(11-14-33)18-3-5-20(6-4-18)25-16-24-22(9-12-30-28(24)31-25)23-15-21(29)7-8-26(23)34/h5,7-9,12,15-16,18-19,34H,3-4,6,10-11,13-14,17H2,1-2H3,(H,30,31)
InChIKeyWIQMGEYJNPPJGU-UHFFFAOYSA-N
MW476.60 g/mol
LogP5.06
Rot. Bonds5

About 2-[4-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]-N,N-dimethylacetamide

2-[4-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]-N,N-dimethylacetamide (PubChem CID 139208182) has the molecular formula C28H33FN4O2 and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-[4-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]-N,N-dimethylacetamide
PubChem CID139208182
Molecular FormulaC28H33FN4O2
Molecular Weight476.60 g/mol
Exact Mass476.26
IUPAC Name2-[4-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCC(C2CC=C(c3cc4c(-c5cc(F)ccc5O)ccnc4[nH]3)CC2)CC1
InChIInChI=1S/C28H33FN4O2/c1-32(2)27(35)17-33-13-10-19(11-14-33)18-3-5-20(6-4-18)25-16-24-22(9-12-30-28(24)31-25)23-15-21(29)7-8-26(23)34/h5,7-9,12,15-16,18-19,34H,3-4,6,10-11,13-14,17H2,1-2H3,(H,30,31)
InChIKeyWIQMGEYJNPPJGU-UHFFFAOYSA-N
XLogP5.06
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]-N,N-dimethylacetamide (CID 139208182) is 2-[4-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCC(C2CC=C(c3cc4c(-c5cc(F)ccc5O)ccnc4[nH]3)CC2)CC1.
What is the InChIKey of 2-[4-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]-N,N-dimethylacetamide?
The InChIKey is WIQMGEYJNPPJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O2/c1-32(2)27(35)17-33-13-10-19(11-14-33)18-3-5-20(6-4-18)25-16-24-22(9-12-30-28(24)31-25)23-15-21(29)7-8-26(23)34/h5,7-9,12,15-16,18-19,34H,3-4,6,10-11,13-14,17H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]-N,N-dimethylacetamide?
2-[4-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 476.60 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(5-fluoro-2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 139208182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).