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

C21H20FN3O3 — CID 90412012

IUPAC2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)O)CC3)cc12
InChIInChI=1S/C21H20FN3O3/c1-28-19-3-2-14(22)10-16(19)15-4-7-23-21-17(15)11-18(24-21)13-5-8-25(9-6-13)12-20(26)27/h2-5,7,10-11H,6,8-9,12H2,1H3,(H,23,24)(H,26,27)
InChIKeyPOISLEHCMDEHNV-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.55
Rot. Bonds5

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

2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid (PubChem CID 90412012) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid
PubChem CID90412012
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)O)CC3)cc12
InChIInChI=1S/C21H20FN3O3/c1-28-19-3-2-14(22)10-16(19)15-4-7-23-21-17(15)11-18(24-21)13-5-8-25(9-6-13)12-20(26)27/h2-5,7,10-11H,6,8-9,12H2,1H3,(H,23,24)(H,26,27)
InChIKeyPOISLEHCMDEHNV-UHFFFAOYSA-N
XLogP3.55
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid (CID 90412012) is 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)O)CC3)cc12.
What is the InChIKey of 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid?
The InChIKey is POISLEHCMDEHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-28-19-3-2-14(22)10-16(19)15-4-7-23-21-17(15)11-18(24-21)13-5-8-25(9-6-13)12-20(26)27/h2-5,7,10-11H,6,8-9,12H2,1H3,(H,23,24)(H,26,27).
What are the key properties of 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid?
2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid has a molecular weight of 381.41 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid is sourced from PubChem (CID 90412012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).