2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperazin-1-yl]acetic acid

C26H29FN4O3 — CID 90420342

IUPAC2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperazin-1-yl]acetic acid
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(N4CCN(CC(=O)O)CC4)CC3)cc12
InChIInChI=1S/C26H29FN4O3/c1-34-24-7-4-18(27)14-21(24)20-8-9-28-26-22(20)15-23(29-26)17-2-5-19(6-3-17)31-12-10-30(11-13-31)16-25(32)33/h2,4,7-9,14-15,19H,3,5-6,10-13,16H2,1H3,(H,28,29)(H,32,33)
InChIKeyULBRYJHARDNUDV-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.02
Rot. Bonds6

About 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperazin-1-yl]acetic acid

2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperazin-1-yl]acetic acid (PubChem CID 90420342) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperazin-1-yl]acetic acid
PubChem CID90420342
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperazin-1-yl]acetic acid
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(N4CCN(CC(=O)O)CC4)CC3)cc12
InChIInChI=1S/C26H29FN4O3/c1-34-24-7-4-18(27)14-21(24)20-8-9-28-26-22(20)15-23(29-26)17-2-5-19(6-3-17)31-12-10-30(11-13-31)16-25(32)33/h2,4,7-9,14-15,19H,3,5-6,10-13,16H2,1H3,(H,28,29)(H,32,33)
InChIKeyULBRYJHARDNUDV-UHFFFAOYSA-N
XLogP4.02
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperazin-1-yl]acetic acid 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 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperazin-1-yl]acetic acid (CID 90420342) is 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperazin-1-yl]acetic acid is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(N4CCN(CC(=O)O)CC4)CC3)cc12.
What is the InChIKey of 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperazin-1-yl]acetic acid?
The InChIKey is ULBRYJHARDNUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-34-24-7-4-18(27)14-21(24)20-8-9-28-26-22(20)15-23(29-26)17-2-5-19(6-3-17)31-12-10-30(11-13-31)16-25(32)33/h2,4,7-9,14-15,19H,3,5-6,10-13,16H2,1H3,(H,28,29)(H,32,33).
What are the key properties of 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperazin-1-yl]acetic acid?
2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperazin-1-yl]acetic acid has a molecular weight of 464.54 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 90420342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).