5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl-sulfinatoamino]methyl]furo[2,3-b]pyridine

C29H37FN5O6S- — CID 66663696

IUPAC5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl-sulfinatoamino]methyl]furo[2,3-b]pyridine
SMILESCCc1cc2c(C(=O)NC)c(-c3ccc(F)cc3)oc2nc1CN(CCN1CCN(C(=O)OC(C)(C)C)CC1)S(=O)[O-]
InChIInChI=1S/C29H38FN5O6S/c1-6-19-17-22-24(26(36)31-5)25(20-7-9-21(30)10-8-20)40-27(22)32-23(19)18-35(42(38)39)16-13-33-11-14-34(15-12-33)28(37)41-29(2,3)4/h7-10,17H,6,11-16,18H2,1-5H3,(H,31,36)(H,38,39)/p-1
InChIKeyBJZRIANFOLLAHT-UHFFFAOYSA-M
MW602.71 g/mol
LogP3.70
Rot. Bonds9

About 5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl-sulfinatoamino]methyl]furo[2,3-b]pyridine

5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl-sulfinatoamino]methyl]furo[2,3-b]pyridine (PubChem CID 66663696) has the molecular formula C29H37FN5O6S- and a molecular weight of 602.71 g/mol. Its IUPAC name is 5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl-sulfinatoamino]methyl]furo[2,3-b]pyridine.

Molecular Properties

Compound Name5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl-sulfinatoamino]methyl]furo[2,3-b]pyridine
PubChem CID66663696
Molecular FormulaC29H37FN5O6S-
Molecular Weight602.71 g/mol
Exact Mass602.25
IUPAC Name5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl-sulfinatoamino]methyl]furo[2,3-b]pyridine
SMILESCCc1cc2c(C(=O)NC)c(-c3ccc(F)cc3)oc2nc1CN(CCN1CCN(C(=O)OC(C)(C)C)CC1)S(=O)[O-]
InChIInChI=1S/C29H38FN5O6S/c1-6-19-17-22-24(26(36)31-5)25(20-7-9-21(30)10-8-20)40-27(22)32-23(19)18-35(42(38)39)16-13-33-11-14-34(15-12-33)28(37)41-29(2,3)4/h7-10,17H,6,11-16,18H2,1-5H3,(H,31,36)(H,38,39)/p-1
InChIKeyBJZRIANFOLLAHT-UHFFFAOYSA-M
XLogP3.70
TPSA131.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.71
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl-sulfinatoamino]methyl]furo[2,3-b]pyridine?
The IUPAC name of 5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl-sulfinatoamino]methyl]furo[2,3-b]pyridine (CID 66663696) is 5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl-sulfinatoamino]methyl]furo[2,3-b]pyridine.
What is the SMILES notation for 5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl-sulfinatoamino]methyl]furo[2,3-b]pyridine?
The canonical SMILES for 5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl-sulfinatoamino]methyl]furo[2,3-b]pyridine is CCc1cc2c(C(=O)NC)c(-c3ccc(F)cc3)oc2nc1CN(CCN1CCN(C(=O)OC(C)(C)C)CC1)S(=O)[O-].
What is the InChIKey of 5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl-sulfinatoamino]methyl]furo[2,3-b]pyridine?
The InChIKey is BJZRIANFOLLAHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H38FN5O6S/c1-6-19-17-22-24(26(36)31-5)25(20-7-9-21(30)10-8-20)40-27(22)32-23(19)18-35(42(38)39)16-13-33-11-14-34(15-12-33)28(37)41-29(2,3)4/h7-10,17H,6,11-16,18H2,1-5H3,(H,31,36)(H,38,39)/p-1.
What are the key properties of 5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl-sulfinatoamino]methyl]furo[2,3-b]pyridine?
5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl-sulfinatoamino]methyl]furo[2,3-b]pyridine has a molecular weight of 602.71 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl-sulfinatoamino]methyl]furo[2,3-b]pyridine is sourced from PubChem (CID 66663696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).