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

C23H24FN3O5S2 — CID 118897395

IUPAC3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiolane 1,1-dioxide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(=O)(=O)C4CCS(=O)(=O)C4)CC3)cc12
InChIInChI=1S/C23H24FN3O5S2/c1-32-22-3-2-16(24)12-19(22)18-4-8-25-23-20(18)13-21(26-23)15-5-9-27(10-6-15)34(30,31)17-7-11-33(28,29)14-17/h2-5,8,12-13,17H,6-7,9-11,14H2,1H3,(H,25,26)
InChIKeySKCSCLWTSXMIST-UHFFFAOYSA-N
MW505.59 g/mol
LogP2.98
Rot. Bonds5

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

3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiolane 1,1-dioxide (PubChem CID 118897395) has the molecular formula C23H24FN3O5S2 and a molecular weight of 505.59 g/mol. Its IUPAC name is 3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiolane 1,1-dioxide
PubChem CID118897395
Molecular FormulaC23H24FN3O5S2
Molecular Weight505.59 g/mol
Exact Mass505.11
IUPAC Name3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiolane 1,1-dioxide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(=O)(=O)C4CCS(=O)(=O)C4)CC3)cc12
InChIInChI=1S/C23H24FN3O5S2/c1-32-22-3-2-16(24)12-19(22)18-4-8-25-23-20(18)13-21(26-23)15-5-9-27(10-6-15)34(30,31)17-7-11-33(28,29)14-17/h2-5,8,12-13,17H,6-7,9-11,14H2,1H3,(H,25,26)
InChIKeySKCSCLWTSXMIST-UHFFFAOYSA-N
XLogP2.98
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiolane 1,1-dioxide (CID 118897395) is 3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiolane 1,1-dioxide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(=O)(=O)C4CCS(=O)(=O)C4)CC3)cc12.
What is the InChIKey of 3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiolane 1,1-dioxide?
The InChIKey is SKCSCLWTSXMIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O5S2/c1-32-22-3-2-16(24)12-19(22)18-4-8-25-23-20(18)13-21(26-23)15-5-9-27(10-6-15)34(30,31)17-7-11-33(28,29)14-17/h2-5,8,12-13,17H,6-7,9-11,14H2,1H3,(H,25,26).
What are the key properties of 3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiolane 1,1-dioxide?
3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiolane 1,1-dioxide has a molecular weight of 505.59 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiolane 1,1-dioxide is sourced from PubChem (CID 118897395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).