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

C21H20FN3O5S — CID 90420483

IUPAC2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(=O)(=O)CC(=O)O)CC3)cc12
InChIInChI=1S/C21H20FN3O5S/c1-30-19-3-2-14(22)10-16(19)15-4-7-23-21-17(15)11-18(24-21)13-5-8-25(9-6-13)31(28,29)12-20(26)27/h2-5,7,10-11H,6,8-9,12H2,1H3,(H,23,24)(H,26,27)
InChIKeyKUZNPFHOGLDLKK-UHFFFAOYSA-N
MW445.47 g/mol
LogP2.88
Rot. Bonds6

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

2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid (PubChem CID 90420483) has the molecular formula C21H20FN3O5S and a molecular weight of 445.47 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]sulfonyl]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]sulfonyl]acetic acid
PubChem CID90420483
Molecular FormulaC21H20FN3O5S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC Name2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(=O)(=O)CC(=O)O)CC3)cc12
InChIInChI=1S/C21H20FN3O5S/c1-30-19-3-2-14(22)10-16(19)15-4-7-23-21-17(15)11-18(24-21)13-5-8-25(9-6-13)31(28,29)12-20(26)27/h2-5,7,10-11H,6,8-9,12H2,1H3,(H,23,24)(H,26,27)
InChIKeyKUZNPFHOGLDLKK-UHFFFAOYSA-N
XLogP2.88
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]sulfonyl]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]sulfonyl]acetic acid (CID 90420483) is 2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]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]sulfonyl]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]sulfonyl]acetic acid is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(=O)(=O)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]sulfonyl]acetic acid?
The InChIKey is KUZNPFHOGLDLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O5S/c1-30-19-3-2-14(22)10-16(19)15-4-7-23-21-17(15)11-18(24-21)13-5-8-25(9-6-13)31(28,29)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]sulfonyl]acetic acid?
2-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid has a molecular weight of 445.47 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]sulfonyl]acetic acid is sourced from PubChem (CID 90420483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).