6-cyclopropyl-3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine

C40H44F2N5O7S- — CID 118523996

IUPAC6-cyclopropyl-3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(-c2cc3c(-c4c(C)nn(Cc5cc(F)cc(F)c5)c4C)cn(C(=O)OC(C)(C)C)c3nc2C2CC2)cc1N(CC(=O)OC(C)(C)C)S(=O)[O-]
InChIInChI=1S/C40H45F2N5O7S/c1-22-35(23(2)46(44-22)19-24-14-27(41)17-28(42)15-24)31-20-45(38(49)54-40(6,7)8)37-30(31)18-29(36(43-37)25-10-11-25)26-12-13-33(52-9)32(16-26)47(55(50)51)21-34(48)53-39(3,4)5/h12-18,20,25H,10-11,19,21H2,1-9H3,(H,50,51)/p-1
InChIKeyJZVZCRMMWYGKPR-UHFFFAOYSA-M
MW776.88 g/mol
LogP8.12
Rot. Bonds10

About 6-cyclopropyl-3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine

6-cyclopropyl-3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine (PubChem CID 118523996) has the molecular formula C40H44F2N5O7S- and a molecular weight of 776.88 g/mol. Its IUPAC name is 6-cyclopropyl-3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name6-cyclopropyl-3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine
PubChem CID118523996
Molecular FormulaC40H44F2N5O7S-
Molecular Weight776.88 g/mol
Exact Mass776.29
IUPAC Name6-cyclopropyl-3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(-c2cc3c(-c4c(C)nn(Cc5cc(F)cc(F)c5)c4C)cn(C(=O)OC(C)(C)C)c3nc2C2CC2)cc1N(CC(=O)OC(C)(C)C)S(=O)[O-]
InChIInChI=1S/C40H45F2N5O7S/c1-22-35(23(2)46(44-22)19-24-14-27(41)17-28(42)15-24)31-20-45(38(49)54-40(6,7)8)37-30(31)18-29(36(43-37)25-10-11-25)26-12-13-33(52-9)32(16-26)47(55(50)51)21-34(48)53-39(3,4)5/h12-18,20,25H,10-11,19,21H2,1-9H3,(H,50,51)/p-1
InChIKeyJZVZCRMMWYGKPR-UHFFFAOYSA-M
XLogP8.12
TPSA140.84 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.88
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-cyclopropyl-3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 6-cyclopropyl-3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine (CID 118523996) is 6-cyclopropyl-3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 6-cyclopropyl-3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 6-cyclopropyl-3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine is COc1ccc(-c2cc3c(-c4c(C)nn(Cc5cc(F)cc(F)c5)c4C)cn(C(=O)OC(C)(C)C)c3nc2C2CC2)cc1N(CC(=O)OC(C)(C)C)S(=O)[O-].
What is the InChIKey of 6-cyclopropyl-3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine?
The InChIKey is JZVZCRMMWYGKPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H45F2N5O7S/c1-22-35(23(2)46(44-22)19-24-14-27(41)17-28(42)15-24)31-20-45(38(49)54-40(6,7)8)37-30(31)18-29(36(43-37)25-10-11-25)26-12-13-33(52-9)32(16-26)47(55(50)51)21-34(48)53-39(3,4)5/h12-18,20,25H,10-11,19,21H2,1-9H3,(H,50,51)/p-1.
What are the key properties of 6-cyclopropyl-3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine?
6-cyclopropyl-3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine has a molecular weight of 776.88 g/mol, XLogP of 8.12, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 118523996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).