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]propanoic acid

C25H22ClFN8O3 — CID 139488026

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]propanoic acid
SMILESO=C(O)CCc1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12
InChIInChI=1S/C25H22ClFN8O3/c26-18-5-6-33-13-29-19(23(33)22(18)27)8-28-25(38)20-12-35(32-31-20)11-17-10-34-9-16(14-1-2-14)7-15(24(34)30-17)3-4-21(36)37/h5-7,9-10,12-14H,1-4,8,11H2,(H,28,38)(H,36,37)
InChIKeyMKUMXXAVFRWNKM-UHFFFAOYSA-N
MW536.96 g/mol
LogP3.24
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]propanoic 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]propanoic acid (PubChem CID 139488026) has the molecular formula C25H22ClFN8O3 and a molecular weight of 536.96 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]propanoic 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]propanoic acid
PubChem CID139488026
Molecular FormulaC25H22ClFN8O3
Molecular Weight536.96 g/mol
Exact Mass536.15
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]propanoic acid
SMILESO=C(O)CCc1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12
InChIInChI=1S/C25H22ClFN8O3/c26-18-5-6-33-13-29-19(23(33)22(18)27)8-28-25(38)20-12-35(32-31-20)11-17-10-34-9-16(14-1-2-14)7-15(24(34)30-17)3-4-21(36)37/h5-7,9-10,12-14H,1-4,8,11H2,(H,28,38)(H,36,37)
InChIKeyMKUMXXAVFRWNKM-UHFFFAOYSA-N
XLogP3.24
TPSA131.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.96
LogP ≤ 53.24
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]propanoic 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]propanoic 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]propanoic acid (CID 139488026) 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]propanoic 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]propanoic 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]propanoic acid is O=C(O)CCc1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12.
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]propanoic acid?
The InChIKey is MKUMXXAVFRWNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN8O3/c26-18-5-6-33-13-29-19(23(33)22(18)27)8-28-25(38)20-12-35(32-31-20)11-17-10-34-9-16(14-1-2-14)7-15(24(34)30-17)3-4-21(36)37/h5-7,9-10,12-14H,1-4,8,11H2,(H,28,38)(H,36,37).
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]propanoic 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]propanoic acid has a molecular weight of 536.96 g/mol, XLogP of 3.24, 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]propanoic acid is sourced from PubChem (CID 139488026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).