3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

C30H33F2N5O5S — CID 146412961

IUPAC3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILES[H]/N=C(\C(F)F)n1ccc(C(c2ccc(C)c(CN3CC4(CC4)Oc4ncccc4S3(=O)=O)c2)C(C)(C)C(=O)O)c(C)/c1=N\[H]
InChIInChI=1S/C30H33F2N5O5S/c1-17-7-8-19(23(29(3,4)28(38)39)21-9-13-37(25(33)18(21)2)26(34)24(31)32)14-20(17)15-36-16-30(10-11-30)42-27-22(43(36,40)41)6-5-12-35-27/h5-9,12-14,23-24,33-34H,10-11,15-16H2,1-4H3,(H,38,39)/b33-25+,34-26+
InChIKeyPJRPQWGWLGIVNW-BCEWYCLDSA-N
MW613.69 g/mol
LogP4.43
Rot. Bonds7

About 3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (PubChem CID 146412961) has the molecular formula C30H33F2N5O5S and a molecular weight of 613.69 g/mol. Its IUPAC name is 3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
PubChem CID146412961
Molecular FormulaC30H33F2N5O5S
Molecular Weight613.69 g/mol
Exact Mass613.22
IUPAC Name3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILES[H]/N=C(\C(F)F)n1ccc(C(c2ccc(C)c(CN3CC4(CC4)Oc4ncccc4S3(=O)=O)c2)C(C)(C)C(=O)O)c(C)/c1=N\[H]
InChIInChI=1S/C30H33F2N5O5S/c1-17-7-8-19(23(29(3,4)28(38)39)21-9-13-37(25(33)18(21)2)26(34)24(31)32)14-20(17)15-36-16-30(10-11-30)42-27-22(43(36,40)41)6-5-12-35-27/h5-9,12-14,23-24,33-34H,10-11,15-16H2,1-4H3,(H,38,39)/b33-25+,34-26+
InChIKeyPJRPQWGWLGIVNW-BCEWYCLDSA-N
XLogP4.43
TPSA149.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.69
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (CID 146412961) is 3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is [H]/N=C(\C(F)F)n1ccc(C(c2ccc(C)c(CN3CC4(CC4)Oc4ncccc4S3(=O)=O)c2)C(C)(C)C(=O)O)c(C)/c1=N\[H].
What is the InChIKey of 3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The InChIKey is PJRPQWGWLGIVNW-BCEWYCLDSA-N. The full InChI is InChI=1S/C30H33F2N5O5S/c1-17-7-8-19(23(29(3,4)28(38)39)21-9-13-37(25(33)18(21)2)26(34)24(31)32)14-20(17)15-36-16-30(10-11-30)42-27-22(43(36,40)41)6-5-12-35-27/h5-9,12-14,23-24,33-34H,10-11,15-16H2,1-4H3,(H,38,39)/b33-25+,34-26+.
What are the key properties of 3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 613.69 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 146412961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).