3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid

C27H26F2N6O7S — CID 146583694

IUPAC3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid
SMILESCn1cc(-c2ccc(CC(NC(=O)c3c(F)cc(N4CCS(=O)(=O)CC4)cc3F)C(=O)O)n3ccnc23)c(=O)n(C)c1=O
InChIInChI=1S/C27H26F2N6O7S/c1-32-14-18(25(37)33(2)27(32)40)17-4-3-15(35-6-5-30-23(17)35)13-21(26(38)39)31-24(36)22-19(28)11-16(12-20(22)29)34-7-9-43(41,42)10-8-34/h3-6,11-12,14,21H,7-10,13H2,1-2H3,(H,31,36)(H,38,39)
InChIKeyXCFNIHIKVOEMPH-UHFFFAOYSA-N
MW616.60 g/mol
LogP0.34
Rot. Bonds7

About 3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid

3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid (PubChem CID 146583694) has the molecular formula C27H26F2N6O7S and a molecular weight of 616.60 g/mol. Its IUPAC name is 3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid
PubChem CID146583694
Molecular FormulaC27H26F2N6O7S
Molecular Weight616.60 g/mol
Exact Mass616.16
IUPAC Name3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid
SMILESCn1cc(-c2ccc(CC(NC(=O)c3c(F)cc(N4CCS(=O)(=O)CC4)cc3F)C(=O)O)n3ccnc23)c(=O)n(C)c1=O
InChIInChI=1S/C27H26F2N6O7S/c1-32-14-18(25(37)33(2)27(32)40)17-4-3-15(35-6-5-30-23(17)35)13-21(26(38)39)31-24(36)22-19(28)11-16(12-20(22)29)34-7-9-43(41,42)10-8-34/h3-6,11-12,14,21H,7-10,13H2,1-2H3,(H,31,36)(H,38,39)
InChIKeyXCFNIHIKVOEMPH-UHFFFAOYSA-N
XLogP0.34
TPSA165.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.60
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid?
The IUPAC name of 3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid (CID 146583694) is 3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid?
The canonical SMILES for 3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid is Cn1cc(-c2ccc(CC(NC(=O)c3c(F)cc(N4CCS(=O)(=O)CC4)cc3F)C(=O)O)n3ccnc23)c(=O)n(C)c1=O.
What is the InChIKey of 3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid?
The InChIKey is XCFNIHIKVOEMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O7S/c1-32-14-18(25(37)33(2)27(32)40)17-4-3-15(35-6-5-30-23(17)35)13-21(26(38)39)31-24(36)22-19(28)11-16(12-20(22)29)34-7-9-43(41,42)10-8-34/h3-6,11-12,14,21H,7-10,13H2,1-2H3,(H,31,36)(H,38,39).
What are the key properties of 3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid?
3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid has a molecular weight of 616.60 g/mol, XLogP of 0.34, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid is sourced from PubChem (CID 146583694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).