3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2-fluoropropanoic acid

C25H21ClF2N8O3 — CID 139488049

IUPAC3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2-fluoropropanoic acid
SMILESO=C(NCc1ncn2ccc(Cl)c(F)c12)c1cn(Cc2cn3cc(C4CC4)cc(CC(F)C(=O)O)c3n2)nn1
InChIInChI=1S/C25H21ClF2N8O3/c26-17-3-4-34-12-30-19(22(34)21(17)28)7-29-24(37)20-11-36(33-32-20)10-16-9-35-8-15(13-1-2-13)5-14(23(35)31-16)6-18(27)25(38)39/h3-5,8-9,11-13,18H,1-2,6-7,10H2,(H,29,37)(H,38,39)
InChIKeyYAEVGJPDSUVOII-UHFFFAOYSA-N
MW554.95 g/mol
LogP3.19
Rot. Bonds9

About 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2-fluoropropanoic acid

3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2-fluoropropanoic acid (PubChem CID 139488049) has the molecular formula C25H21ClF2N8O3 and a molecular weight of 554.95 g/mol. Its IUPAC name is 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2-fluoropropanoic acid
PubChem CID139488049
Molecular FormulaC25H21ClF2N8O3
Molecular Weight554.95 g/mol
Exact Mass554.14
IUPAC Name3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2-fluoropropanoic acid
SMILESO=C(NCc1ncn2ccc(Cl)c(F)c12)c1cn(Cc2cn3cc(C4CC4)cc(CC(F)C(=O)O)c3n2)nn1
InChIInChI=1S/C25H21ClF2N8O3/c26-17-3-4-34-12-30-19(22(34)21(17)28)7-29-24(37)20-11-36(33-32-20)10-16-9-35-8-15(13-1-2-13)5-14(23(35)31-16)6-18(27)25(38)39/h3-5,8-9,11-13,18H,1-2,6-7,10H2,(H,29,37)(H,38,39)
InChIKeyYAEVGJPDSUVOII-UHFFFAOYSA-N
XLogP3.19
TPSA131.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.95
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2-fluoropropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2-fluoropropanoic acid?
The IUPAC name of 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2-fluoropropanoic acid (CID 139488049) is 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2-fluoropropanoic acid?
The canonical SMILES for 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2-fluoropropanoic acid is O=C(NCc1ncn2ccc(Cl)c(F)c12)c1cn(Cc2cn3cc(C4CC4)cc(CC(F)C(=O)O)c3n2)nn1.
What is the InChIKey of 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2-fluoropropanoic acid?
The InChIKey is YAEVGJPDSUVOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N8O3/c26-17-3-4-34-12-30-19(22(34)21(17)28)7-29-24(37)20-11-36(33-32-20)10-16-9-35-8-15(13-1-2-13)5-14(23(35)31-16)6-18(27)25(38)39/h3-5,8-9,11-13,18H,1-2,6-7,10H2,(H,29,37)(H,38,39).
What are the key properties of 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2-fluoropropanoic acid?
3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2-fluoropropanoic acid has a molecular weight of 554.95 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2-fluoropropanoic acid is sourced from PubChem (CID 139488049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).