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

C26H24ClFN10O3 — CID 139487317

IUPAC1-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(NCc1ncn2ccc(Cl)c(F)c12)c1cn(Cc2cn3nc(C4CC4)cc(N4CCC(C(=O)O)C4)c3n2)nn1
InChIInChI=1S/C26H24ClFN10O3/c27-17-4-6-36-13-30-19(23(36)22(17)28)8-29-25(39)20-12-37(34-32-20)10-16-11-38-24(31-16)21(7-18(33-38)14-1-2-14)35-5-3-15(9-35)26(40)41/h4,6-7,11-15H,1-3,5,8-10H2,(H,29,39)(H,40,41)
InChIKeySUNUKMYKABZUNE-UHFFFAOYSA-N
MW579.00 g/mol
LogP2.53
Rot. Bonds8

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

1-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylic acid (PubChem CID 139487317) has the molecular formula C26H24ClFN10O3 and a molecular weight of 579.00 g/mol. Its IUPAC name is 1-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylic acid
PubChem CID139487317
Molecular FormulaC26H24ClFN10O3
Molecular Weight579.00 g/mol
Exact Mass578.17
IUPAC Name1-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(NCc1ncn2ccc(Cl)c(F)c12)c1cn(Cc2cn3nc(C4CC4)cc(N4CCC(C(=O)O)C4)c3n2)nn1
InChIInChI=1S/C26H24ClFN10O3/c27-17-4-6-36-13-30-19(23(36)22(17)28)8-29-25(39)20-12-37(34-32-20)10-16-11-38-24(31-16)21(7-18(33-38)14-1-2-14)35-5-3-15(9-35)26(40)41/h4,6-7,11-15H,1-3,5,8-10H2,(H,29,39)(H,40,41)
InChIKeySUNUKMYKABZUNE-UHFFFAOYSA-N
XLogP2.53
TPSA147.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.00
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylic acid (CID 139487317) is 1-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylic acid is O=C(NCc1ncn2ccc(Cl)c(F)c12)c1cn(Cc2cn3nc(C4CC4)cc(N4CCC(C(=O)O)C4)c3n2)nn1.
What is the InChIKey of 1-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is SUNUKMYKABZUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN10O3/c27-17-4-6-36-13-30-19(23(36)22(17)28)8-29-25(39)20-12-37(34-32-20)10-16-11-38-24(31-16)21(7-18(33-38)14-1-2-14)35-5-3-15(9-35)26(40)41/h4,6-7,11-15H,1-3,5,8-10H2,(H,29,39)(H,40,41).
What are the key properties of 1-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylic acid?
1-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 579.00 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-b]pyridazin-8-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 139487317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).