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

C21H22FN3O4S — CID 90419891

IUPAC4-(5-fluoro-2-methoxyphenyl)-5-methoxy-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)cc1-c1c(OC)cnc2[nH]c(C3=CCN(S(C)(=O)=O)CC3)cc12
InChIInChI=1S/C21H22FN3O4S/c1-28-18-5-4-14(22)10-15(18)20-16-11-17(24-21(16)23-12-19(20)29-2)13-6-8-25(9-7-13)30(3,26)27/h4-6,10-12H,7-9H2,1-3H3,(H,23,24)
InChIKeyJFGMQQRPDJBHTI-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.43
Rot. Bonds5

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

4-(5-fluoro-2-methoxyphenyl)-5-methoxy-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90419891) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is 4-(5-fluoro-2-methoxyphenyl)-5-methoxy-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-(5-fluoro-2-methoxyphenyl)-5-methoxy-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90419891
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC Name4-(5-fluoro-2-methoxyphenyl)-5-methoxy-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)cc1-c1c(OC)cnc2[nH]c(C3=CCN(S(C)(=O)=O)CC3)cc12
InChIInChI=1S/C21H22FN3O4S/c1-28-18-5-4-14(22)10-15(18)20-16-11-17(24-21(16)23-12-19(20)29-2)13-6-8-25(9-7-13)30(3,26)27/h4-6,10-12H,7-9H2,1-3H3,(H,23,24)
InChIKeyJFGMQQRPDJBHTI-UHFFFAOYSA-N
XLogP3.43
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-5-methoxy-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-5-methoxy-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 90419891) is 4-(5-fluoro-2-methoxyphenyl)-5-methoxy-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-(5-fluoro-2-methoxyphenyl)-5-methoxy-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-(5-fluoro-2-methoxyphenyl)-5-methoxy-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine is COc1ccc(F)cc1-c1c(OC)cnc2[nH]c(C3=CCN(S(C)(=O)=O)CC3)cc12.
What is the InChIKey of 4-(5-fluoro-2-methoxyphenyl)-5-methoxy-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is JFGMQQRPDJBHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4S/c1-28-18-5-4-14(22)10-15(18)20-16-11-17(24-21(16)23-12-19(20)29-2)13-6-8-25(9-7-13)30(3,26)27/h4-6,10-12H,7-9H2,1-3H3,(H,23,24).
What are the key properties of 4-(5-fluoro-2-methoxyphenyl)-5-methoxy-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
4-(5-fluoro-2-methoxyphenyl)-5-methoxy-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 431.49 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methoxyphenyl)-5-methoxy-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90419891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).