3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

C29H28F2N6O5S — CID 146413281

IUPAC3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccn3c(C(F)F)nnc3c2C)cc1CN1CC2(CC2)Oc2ncc(C(N)=O)cc2S1=O
InChIInChI=1S/C29H28F2N6O5S/c1-15-3-4-17(21(11-23(38)39)20-5-8-37-26(16(20)2)34-35-27(37)24(30)31)9-19(15)13-36-14-29(6-7-29)42-28-22(43(36)41)10-18(12-33-28)25(32)40/h3-5,8-10,12,21,24H,6-7,11,13-14H2,1-2H3,(H2,32,40)(H,38,39)
InChIKeyZNLPDKPMBNQPPC-UHFFFAOYSA-N
MW610.64 g/mol
LogP3.83
Rot. Bonds8

About 3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 146413281) has the molecular formula C29H28F2N6O5S and a molecular weight of 610.64 g/mol. Its IUPAC name is 3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
PubChem CID146413281
Molecular FormulaC29H28F2N6O5S
Molecular Weight610.64 g/mol
Exact Mass610.18
IUPAC Name3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccn3c(C(F)F)nnc3c2C)cc1CN1CC2(CC2)Oc2ncc(C(N)=O)cc2S1=O
InChIInChI=1S/C29H28F2N6O5S/c1-15-3-4-17(21(11-23(38)39)20-5-8-37-26(16(20)2)34-35-27(37)24(30)31)9-19(15)13-36-14-29(6-7-29)42-28-22(43(36)41)10-18(12-33-28)25(32)40/h3-5,8-10,12,21,24H,6-7,11,13-14H2,1-2H3,(H2,32,40)(H,38,39)
InChIKeyZNLPDKPMBNQPPC-UHFFFAOYSA-N
XLogP3.83
TPSA153.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.64
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The IUPAC name of 3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 146413281) is 3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The canonical SMILES for 3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is Cc1ccc(C(CC(=O)O)c2ccn3c(C(F)F)nnc3c2C)cc1CN1CC2(CC2)Oc2ncc(C(N)=O)cc2S1=O.
What is the InChIKey of 3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The InChIKey is ZNLPDKPMBNQPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O5S/c1-15-3-4-17(21(11-23(38)39)20-5-8-37-26(16(20)2)34-35-27(37)24(30)31)9-19(15)13-36-14-29(6-7-29)42-28-22(43(36)41)10-18(12-33-28)25(32)40/h3-5,8-10,12,21,24H,6-7,11,13-14H2,1-2H3,(H2,32,40)(H,38,39).
What are the key properties of 3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid has a molecular weight of 610.64 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(8-carbamoyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 146413281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).