5-[5-(dimethylcarbamoyl)-3-pyridinyl]-3-(5-fluorosulfonyloxy-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine

C22H19FN4O5S — CID 163196949

IUPAC5-[5-(dimethylcarbamoyl)-3-pyridinyl]-3-(5-fluorosulfonyloxy-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(OS(=O)(=O)F)cc1-c1c[nH]c2ncc(-c3cncc(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C22H19FN4O5S/c1-27(2)22(28)15-6-13(9-24-10-15)14-7-18-19(12-26-21(18)25-11-14)17-8-16(32-33(23,29)30)4-5-20(17)31-3/h4-12H,1-3H3,(H,25,26)
InChIKeyNPCQFNRTXVLCCU-UHFFFAOYSA-N
MW470.48 g/mol
LogP3.60
Rot. Bonds6

About 5-[5-(dimethylcarbamoyl)-3-pyridinyl]-3-(5-fluorosulfonyloxy-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine

5-[5-(dimethylcarbamoyl)-3-pyridinyl]-3-(5-fluorosulfonyloxy-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 163196949) has the molecular formula C22H19FN4O5S and a molecular weight of 470.48 g/mol. Its IUPAC name is 5-[5-(dimethylcarbamoyl)-3-pyridinyl]-3-(5-fluorosulfonyloxy-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[5-(dimethylcarbamoyl)-3-pyridinyl]-3-(5-fluorosulfonyloxy-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID163196949
Molecular FormulaC22H19FN4O5S
Molecular Weight470.48 g/mol
Exact Mass470.11
IUPAC Name5-[5-(dimethylcarbamoyl)-3-pyridinyl]-3-(5-fluorosulfonyloxy-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(OS(=O)(=O)F)cc1-c1c[nH]c2ncc(-c3cncc(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C22H19FN4O5S/c1-27(2)22(28)15-6-13(9-24-10-15)14-7-18-19(12-26-21(18)25-11-14)17-8-16(32-33(23,29)30)4-5-20(17)31-3/h4-12H,1-3H3,(H,25,26)
InChIKeyNPCQFNRTXVLCCU-UHFFFAOYSA-N
XLogP3.60
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 16750094
CID 16750094
CID 16739128
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CID 23625310
CID 23625310
CID 162650738
CID 162650738
CID 10027534
CID 10027534
CID 52936150
CID 52936150
CID 68083605
CID 68083605
CID 142753449
CID 142753449
CID 142753450
CID 142753450
CID 142753457
CID 142753457
CID 142753459
CID 142753459
CID 155757108
CID 155757108

Frequently Asked Questions

What is the IUPAC name of 5-[5-(dimethylcarbamoyl)-3-pyridinyl]-3-(5-fluorosulfonyloxy-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[5-(dimethylcarbamoyl)-3-pyridinyl]-3-(5-fluorosulfonyloxy-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine (CID 163196949) is 5-[5-(dimethylcarbamoyl)-3-pyridinyl]-3-(5-fluorosulfonyloxy-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-[5-(dimethylcarbamoyl)-3-pyridinyl]-3-(5-fluorosulfonyloxy-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[5-(dimethylcarbamoyl)-3-pyridinyl]-3-(5-fluorosulfonyloxy-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine is COc1ccc(OS(=O)(=O)F)cc1-c1c[nH]c2ncc(-c3cncc(C(=O)N(C)C)c3)cc12.
What is the InChIKey of 5-[5-(dimethylcarbamoyl)-3-pyridinyl]-3-(5-fluorosulfonyloxy-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is NPCQFNRTXVLCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O5S/c1-27(2)22(28)15-6-13(9-24-10-15)14-7-18-19(12-26-21(18)25-11-14)17-8-16(32-33(23,29)30)4-5-20(17)31-3/h4-12H,1-3H3,(H,25,26).
What are the key properties of 5-[5-(dimethylcarbamoyl)-3-pyridinyl]-3-(5-fluorosulfonyloxy-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine?
5-[5-(dimethylcarbamoyl)-3-pyridinyl]-3-(5-fluorosulfonyloxy-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 470.48 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(dimethylcarbamoyl)-3-pyridinyl]-3-(5-fluorosulfonyloxy-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 163196949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).