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

C29H28F5N5O5 — CID 146583423

IUPAC2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCCC(Nc1cc(F)c(C(=O)NC(Cc2ccc(-c3c(OC)cc(C)n(C)c3=O)c3nccn23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C29H28F5N5O5/c1-5-22(29(32,33)34)36-15-11-18(30)24(19(31)12-15)26(40)37-20(28(42)43)13-16-6-7-17(25-35-8-9-39(16)25)23-21(44-4)10-14(2)38(3)27(23)41/h6-12,20,22,36H,5,13H2,1-4H3,(H,37,40)(H,42,43)
InChIKeyPMYRSOJHTUQVFS-UHFFFAOYSA-N
MW621.56 g/mol
LogP4.47
Rot. Bonds10

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

2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid (PubChem CID 146583423) has the molecular formula C29H28F5N5O5 and a molecular weight of 621.56 g/mol. Its IUPAC name is 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
PubChem CID146583423
Molecular FormulaC29H28F5N5O5
Molecular Weight621.56 g/mol
Exact Mass621.20
IUPAC Name2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCCC(Nc1cc(F)c(C(=O)NC(Cc2ccc(-c3c(OC)cc(C)n(C)c3=O)c3nccn23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C29H28F5N5O5/c1-5-22(29(32,33)34)36-15-11-18(30)24(19(31)12-15)26(40)37-20(28(42)43)13-16-6-7-17(25-35-8-9-39(16)25)23-21(44-4)10-14(2)38(3)27(23)41/h6-12,20,22,36H,5,13H2,1-4H3,(H,37,40)(H,42,43)
InChIKeyPMYRSOJHTUQVFS-UHFFFAOYSA-N
XLogP4.47
TPSA126.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.56
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)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-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The IUPAC name of 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid (CID 146583423) is 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid.
What is the SMILES notation for 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The canonical SMILES for 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid is CCC(Nc1cc(F)c(C(=O)NC(Cc2ccc(-c3c(OC)cc(C)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-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The InChIKey is PMYRSOJHTUQVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F5N5O5/c1-5-22(29(32,33)34)36-15-11-18(30)24(19(31)12-15)26(40)37-20(28(42)43)13-16-6-7-17(25-35-8-9-39(16)25)23-21(44-4)10-14(2)38(3)27(23)41/h6-12,20,22,36H,5,13H2,1-4H3,(H,37,40)(H,42,43).
What are the key properties of 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?
2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid has a molecular weight of 621.56 g/mol, XLogP of 4.47, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 146583423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).