2-[[2,6-difluoro-4-(1,1,1-trifluoropropan-2-ylamino)benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid

C26H23F5N6O5 — CID 146583509

IUPAC2-[[2,6-difluoro-4-(1,1,1-trifluoropropan-2-ylamino)benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCC(Nc1cc(F)c(C(=O)NC(Cc2ccc(-c3cn(C)c(=O)n(C)c3=O)c3nccn23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C26H23F5N6O5/c1-12(26(29,30)31)33-13-8-17(27)20(18(28)9-13)22(38)34-19(24(40)41)10-14-4-5-15(21-32-6-7-37(14)21)16-11-35(2)25(42)36(3)23(16)39/h4-9,11-12,19,33H,10H2,1-3H3,(H,34,38)(H,40,41)
InChIKeyKZSUCSMMZWWPMH-UHFFFAOYSA-N
MW594.50 g/mol
LogP2.47
Rot. Bonds8

About 2-[[2,6-difluoro-4-(1,1,1-trifluoropropan-2-ylamino)benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid

2-[[2,6-difluoro-4-(1,1,1-trifluoropropan-2-ylamino)benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid (PubChem CID 146583509) has the molecular formula C26H23F5N6O5 and a molecular weight of 594.50 g/mol. Its IUPAC name is 2-[[2,6-difluoro-4-(1,1,1-trifluoropropan-2-ylamino)benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[[2,6-difluoro-4-(1,1,1-trifluoropropan-2-ylamino)benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
PubChem CID146583509
Molecular FormulaC26H23F5N6O5
Molecular Weight594.50 g/mol
Exact Mass594.17
IUPAC Name2-[[2,6-difluoro-4-(1,1,1-trifluoropropan-2-ylamino)benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCC(Nc1cc(F)c(C(=O)NC(Cc2ccc(-c3cn(C)c(=O)n(C)c3=O)c3nccn23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C26H23F5N6O5/c1-12(26(29,30)31)33-13-8-17(27)20(18(28)9-13)22(38)34-19(24(40)41)10-14-4-5-15(21-32-6-7-37(14)21)16-11-35(2)25(42)36(3)23(16)39/h4-9,11-12,19,33H,10H2,1-3H3,(H,34,38)(H,40,41)
InChIKeyKZSUCSMMZWWPMH-UHFFFAOYSA-N
XLogP2.47
TPSA139.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.50
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[2,6-difluoro-4-(1,1,1-trifluoropropan-2-ylamino)benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-difluoro-4-(1,1,1-trifluoropropan-2-ylamino)benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The IUPAC name of 2-[[2,6-difluoro-4-(1,1,1-trifluoropropan-2-ylamino)benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid (CID 146583509) is 2-[[2,6-difluoro-4-(1,1,1-trifluoropropan-2-ylamino)benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid.
What is the SMILES notation for 2-[[2,6-difluoro-4-(1,1,1-trifluoropropan-2-ylamino)benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The canonical SMILES for 2-[[2,6-difluoro-4-(1,1,1-trifluoropropan-2-ylamino)benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid is CC(Nc1cc(F)c(C(=O)NC(Cc2ccc(-c3cn(C)c(=O)n(C)c3=O)c3nccn23)C(=O)O)c(F)c1)C(F)(F)F.
What is the InChIKey of 2-[[2,6-difluoro-4-(1,1,1-trifluoropropan-2-ylamino)benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The InChIKey is KZSUCSMMZWWPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F5N6O5/c1-12(26(29,30)31)33-13-8-17(27)20(18(28)9-13)22(38)34-19(24(40)41)10-14-4-5-15(21-32-6-7-37(14)21)16-11-35(2)25(42)36(3)23(16)39/h4-9,11-12,19,33H,10H2,1-3H3,(H,34,38)(H,40,41).
What are the key properties of 2-[[2,6-difluoro-4-(1,1,1-trifluoropropan-2-ylamino)benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?
2-[[2,6-difluoro-4-(1,1,1-trifluoropropan-2-ylamino)benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid has a molecular weight of 594.50 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-difluoro-4-(1,1,1-trifluoropropan-2-ylamino)benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 146583509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).