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

C21H21F2N3O3 — CID 90414223

IUPAC2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetic acid
SMILESCOc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3CCN(CC(=O)O)CC3)cc12
InChIInChI=1S/C21H21F2N3O3/c1-29-18-3-2-13(22)8-14(18)20-15-9-17(25-21(15)24-10-16(20)23)12-4-6-26(7-5-12)11-19(27)28/h2-3,8-10,12H,4-7,11H2,1H3,(H,24,25)(H,27,28)
InChIKeyMBPHUSJYHDMEKJ-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.78
Rot. Bonds5

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

2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetic acid (PubChem CID 90414223) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is 2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetic acid
PubChem CID90414223
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Name2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetic acid
SMILESCOc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3CCN(CC(=O)O)CC3)cc12
InChIInChI=1S/C21H21F2N3O3/c1-29-18-3-2-13(22)8-14(18)20-15-9-17(25-21(15)24-10-16(20)23)12-4-6-26(7-5-12)11-19(27)28/h2-3,8-10,12H,4-7,11H2,1H3,(H,24,25)(H,27,28)
InChIKeyMBPHUSJYHDMEKJ-UHFFFAOYSA-N
XLogP3.78
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetic acid (CID 90414223) is 2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetic acid is COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3CCN(CC(=O)O)CC3)cc12.
What is the InChIKey of 2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetic acid?
The InChIKey is MBPHUSJYHDMEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c1-29-18-3-2-13(22)8-14(18)20-15-9-17(25-21(15)24-10-16(20)23)12-4-6-26(7-5-12)11-19(27)28/h2-3,8-10,12H,4-7,11H2,1H3,(H,24,25)(H,27,28).
What are the key properties of 2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetic acid?
2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetic acid has a molecular weight of 401.41 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 90414223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).