2-[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-sulfinatoamino]methyl]-1-benzofuran-5-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine

C40H39FN5O7S- — CID 67394172

IUPAC2-[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-sulfinatoamino]methyl]-1-benzofuran-5-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CN(CC3CCN(C(=O)OC(C)(C)C)CC3)S(=O)[O-])c(-c3cccc(-c4nc5ncccc5o4)c3)cc12
InChIInChI=1S/C40H40FN5O7S/c1-40(2,3)53-39(48)45-17-14-24(15-18-45)22-46(54(49)50)23-28-20-33-31(34(37(47)42-4)35(51-33)25-10-12-29(41)13-11-25)21-30(28)26-7-5-8-27(19-26)38-44-36-32(52-38)9-6-16-43-36/h5-13,16,19-21,24H,14-15,17-18,22-23H2,1-4H3,(H,42,47)(H,49,50)/p-1
InChIKeyZCWPIBUUTCSVLY-UHFFFAOYSA-M
MW752.85 g/mol
LogP7.71
Rot. Bonds9

About 2-[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-sulfinatoamino]methyl]-1-benzofuran-5-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine

2-[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-sulfinatoamino]methyl]-1-benzofuran-5-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine (PubChem CID 67394172) has the molecular formula C40H39FN5O7S- and a molecular weight of 752.85 g/mol. Its IUPAC name is 2-[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-sulfinatoamino]methyl]-1-benzofuran-5-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-sulfinatoamino]methyl]-1-benzofuran-5-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine
PubChem CID67394172
Molecular FormulaC40H39FN5O7S-
Molecular Weight752.85 g/mol
Exact Mass752.26
IUPAC Name2-[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-sulfinatoamino]methyl]-1-benzofuran-5-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CN(CC3CCN(C(=O)OC(C)(C)C)CC3)S(=O)[O-])c(-c3cccc(-c4nc5ncccc5o4)c3)cc12
InChIInChI=1S/C40H40FN5O7S/c1-40(2,3)53-39(48)45-17-14-24(15-18-45)22-46(54(49)50)23-28-20-33-31(34(37(47)42-4)35(51-33)25-10-12-29(41)13-11-25)21-30(28)26-7-5-8-27(19-26)38-44-36-32(52-38)9-6-16-43-36/h5-13,16,19-21,24H,14-15,17-18,22-23H2,1-4H3,(H,42,47)(H,49,50)/p-1
InChIKeyZCWPIBUUTCSVLY-UHFFFAOYSA-M
XLogP7.71
TPSA154.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.85
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-sulfinatoamino]methyl]-1-benzofuran-5-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine with MolForge

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Related Compounds

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
tert-butyl (3R)-4-[3-[6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-3-methanimidoylpiperazine-1-carboxylate
CID 122503922
tert-butyl 3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 158378078
tert-butyl 5-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;molecular hydrogen
CID 145141925
6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-[3-([1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)phenyl]-1-benzofuran-3-carboxamide
CID 140603385
tert-butyl (2S)-1-[3-[6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]pyrrolidine-2-carboxylate
CID 134227508
4-[6-[[(4-boronophenyl)methyl-sulfinatoamino]methyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene
CID 90302527
tert-butyl 4-[[[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]amino]methyl]piperidine-1-carboxylate
CID 69256059
6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-[3-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 122503984
5-[3-(7-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 53465076
tert-butyl 4-[[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 90467664
2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)-2-oxoethyl]-5-[3-(3-tricyclo[2.1.1.01,3]hexanylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 129090838

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-sulfinatoamino]methyl]-1-benzofuran-5-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine?
The IUPAC name of 2-[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-sulfinatoamino]methyl]-1-benzofuran-5-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine (CID 67394172) is 2-[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-sulfinatoamino]methyl]-1-benzofuran-5-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine.
What is the SMILES notation for 2-[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-sulfinatoamino]methyl]-1-benzofuran-5-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine?
The canonical SMILES for 2-[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-sulfinatoamino]methyl]-1-benzofuran-5-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CN(CC3CCN(C(=O)OC(C)(C)C)CC3)S(=O)[O-])c(-c3cccc(-c4nc5ncccc5o4)c3)cc12.
What is the InChIKey of 2-[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-sulfinatoamino]methyl]-1-benzofuran-5-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine?
The InChIKey is ZCWPIBUUTCSVLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H40FN5O7S/c1-40(2,3)53-39(48)45-17-14-24(15-18-45)22-46(54(49)50)23-28-20-33-31(34(37(47)42-4)35(51-33)25-10-12-29(41)13-11-25)21-30(28)26-7-5-8-27(19-26)38-44-36-32(52-38)9-6-16-43-36/h5-13,16,19-21,24H,14-15,17-18,22-23H2,1-4H3,(H,42,47)(H,49,50)/p-1.
What are the key properties of 2-[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-sulfinatoamino]methyl]-1-benzofuran-5-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine?
2-[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-sulfinatoamino]methyl]-1-benzofuran-5-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine has a molecular weight of 752.85 g/mol, XLogP of 7.71, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-sulfinatoamino]methyl]-1-benzofuran-5-yl]phenyl]-[1,3]oxazolo[4,5-b]pyridine is sourced from PubChem (CID 67394172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).