5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide

C25H31FN4O5S2 — CID 129202685

IUPAC5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide
SMILESCCc1cc2c(C(=O)NC)c(-c3ccc(F)cc3)oc2nc1N(CCCN1CCCCS1=O)S(C)(=O)=O
InChIInChI=1S/C25H31FN4O5S2/c1-4-17-16-20-21(24(31)27-2)22(18-8-10-19(26)11-9-18)35-25(20)28-23(17)30(37(3,33)34)14-7-13-29-12-5-6-15-36(29)32/h8-11,16H,4-7,12-15H2,1-3H3,(H,27,31)
InChIKeyMDJNDJIKGDLFQO-UHFFFAOYSA-N
MW550.68 g/mol
LogP3.47
Rot. Bonds9

About 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide

5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide (PubChem CID 129202685) has the molecular formula C25H31FN4O5S2 and a molecular weight of 550.68 g/mol. Its IUPAC name is 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide
PubChem CID129202685
Molecular FormulaC25H31FN4O5S2
Molecular Weight550.68 g/mol
Exact Mass550.17
IUPAC Name5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide
SMILESCCc1cc2c(C(=O)NC)c(-c3ccc(F)cc3)oc2nc1N(CCCN1CCCCS1=O)S(C)(=O)=O
InChIInChI=1S/C25H31FN4O5S2/c1-4-17-16-20-21(24(31)27-2)22(18-8-10-19(26)11-9-18)35-25(20)28-23(17)30(37(3,33)34)14-7-13-29-12-5-6-15-36(29)32/h8-11,16H,4-7,12-15H2,1-3H3,(H,27,31)
InChIKeyMDJNDJIKGDLFQO-UHFFFAOYSA-N
XLogP3.47
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide (CID 129202685) is 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide is CCc1cc2c(C(=O)NC)c(-c3ccc(F)cc3)oc2nc1N(CCCN1CCCCS1=O)S(C)(=O)=O.
What is the InChIKey of 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide?
The InChIKey is MDJNDJIKGDLFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O5S2/c1-4-17-16-20-21(24(31)27-2)22(18-8-10-19(26)11-9-18)35-25(20)28-23(17)30(37(3,33)34)14-7-13-29-12-5-6-15-36(29)32/h8-11,16H,4-7,12-15H2,1-3H3,(H,27,31).
What are the key properties of 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide?
5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 550.68 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 129202685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).