2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]acetic acid

C26H29FN4O3 — CID 90419953

IUPAC2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]acetic acid
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C4CCN(CC(=O)O)CC4)CC3)cc12
InChIInChI=1S/C26H29FN4O3/c1-34-24-3-2-18(27)14-21(24)20-4-9-28-26-22(20)15-23(29-26)17-5-12-31(13-6-17)19-7-10-30(11-8-19)16-25(32)33/h2-5,9,14-15,19H,6-8,10-13,16H2,1H3,(H,28,29)(H,32,33)
InChIKeyIPEXWMRLQXTKEW-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]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]acetic acid

2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]acetic acid (PubChem CID 90419953) 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]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]acetic acid
PubChem CID90419953
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]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]acetic acid
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C4CCN(CC(=O)O)CC4)CC3)cc12
InChIInChI=1S/C26H29FN4O3/c1-34-24-3-2-18(27)14-21(24)20-4-9-28-26-22(20)15-23(29-26)17-5-12-31(13-6-17)19-7-10-30(11-8-19)16-25(32)33/h2-5,9,14-15,19H,6-8,10-13,16H2,1H3,(H,28,29)(H,32,33)
InChIKeyIPEXWMRLQXTKEW-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]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]acetic acid with MolForge

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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]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]acetic acid (CID 90419953) is 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-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]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]acetic acid is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C4CCN(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]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]acetic acid?
The InChIKey is IPEXWMRLQXTKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-34-24-3-2-18(27)14-21(24)20-4-9-28-26-22(20)15-23(29-26)17-5-12-31(13-6-17)19-7-10-30(11-8-19)16-25(32)33/h2-5,9,14-15,19H,6-8,10-13,16H2,1H3,(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]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]acetic acid?
2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-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]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 90419953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).