methyl 3-[2-[3-[(5-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-chlorophenyl]triazol-4-yl]azetidine-1-carboxylate

C21H17BrClN7O3 — CID 171655761

IUPACmethyl 3-[2-[3-[(5-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-chlorophenyl]triazol-4-yl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(c2cnn(-c3ccc(Cl)c(NC(=O)c4cnn5ccc(Br)cc45)c3)n2)C1
InChIInChI=1S/C21H17BrClN7O3/c1-33-21(32)28-10-12(11-28)18-9-25-30(27-18)14-2-3-16(23)17(7-14)26-20(31)15-8-24-29-5-4-13(22)6-19(15)29/h2-9,12H,10-11H2,1H3,(H,26,31)
InChIKeyFSPIDRVWYCADMZ-UHFFFAOYSA-N
MW530.77 g/mol
LogP3.75
Rot. Bonds4

About methyl 3-[2-[3-[(5-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-chlorophenyl]triazol-4-yl]azetidine-1-carboxylate

methyl 3-[2-[3-[(5-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-chlorophenyl]triazol-4-yl]azetidine-1-carboxylate (PubChem CID 171655761) has the molecular formula C21H17BrClN7O3 and a molecular weight of 530.77 g/mol. Its IUPAC name is methyl 3-[2-[3-[(5-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-chlorophenyl]triazol-4-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[(5-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-chlorophenyl]triazol-4-yl]azetidine-1-carboxylate
PubChem CID171655761
Molecular FormulaC21H17BrClN7O3
Molecular Weight530.77 g/mol
Exact Mass529.03
IUPAC Namemethyl 3-[2-[3-[(5-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-chlorophenyl]triazol-4-yl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(c2cnn(-c3ccc(Cl)c(NC(=O)c4cnn5ccc(Br)cc45)c3)n2)C1
InChIInChI=1S/C21H17BrClN7O3/c1-33-21(32)28-10-12(11-28)18-9-25-30(27-18)14-2-3-16(23)17(7-14)26-20(31)15-8-24-29-5-4-13(22)6-19(15)29/h2-9,12H,10-11H2,1H3,(H,26,31)
InChIKeyFSPIDRVWYCADMZ-UHFFFAOYSA-N
XLogP3.75
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.77
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-bromo-N-[2-methyl-5-(5-methyltetrazol-2-yl)phenyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 171655813
ethane;methyl 3-[2-(3-amino-4-methylphenyl)triazol-4-yl]azetidine-1-carboxylate
CID 171655762
methyl 3-[5-[4-chloro-3-[(6-morpholin-4-ylpyrazolo[1,5-a]pyridine-3-carbonyl)amino]phenyl]tetrazol-2-yl]azetidine-1-carboxylate
CID 171655729
5-bromo-N-[2-chloro-5-[2-(3,3-difluorocyclobutyl)tetrazol-5-yl]-4-fluorophenyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 171655800
methyl 3-[5-[3-[(6-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-methylphenyl]tetrazol-2-yl]azetidine-1-carboxylate
CID 171656556
N-[2-chloro-5-[5-[(1S,2R)-2-fluorocyclopropyl]tetrazol-2-yl]phenyl]-5-[1-[(2R)-2,3-dihydroxy-2-methylpropyl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 171655606
N-[2-chloro-5-[5-[(1S,2R)-2-fluorocyclopropyl]tetrazol-2-yl]phenyl]-5-[1-[(4-hydroxyoxan-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 171655930
tert-butyl (2S)-2-[[4-[3-[[2-methyl-5-(4-methyltriazol-2-yl)phenyl]carbamoyl]pyrazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate
CID 171656309
5-[1-(2-hydroxyethyl)pyrazol-4-yl]-N-[2-methyl-5-(4-methyltriazol-2-yl)phenyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 171655738
4-bromo-N-(5-bromo-2-chlorophenyl)-2-methoxybenzamide
CID 78920099
N-[5-[5-(1-cyclopropylsulfonylazetidin-3-yl)tetrazol-2-yl]-2-methylphenyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 171656565
N-(2-amino-4-bromophenyl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 103115989

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[(5-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-chlorophenyl]triazol-4-yl]azetidine-1-carboxylate?
The IUPAC name of methyl 3-[2-[3-[(5-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-chlorophenyl]triazol-4-yl]azetidine-1-carboxylate (CID 171655761) is methyl 3-[2-[3-[(5-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-chlorophenyl]triazol-4-yl]azetidine-1-carboxylate.
What is the SMILES notation for methyl 3-[2-[3-[(5-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-chlorophenyl]triazol-4-yl]azetidine-1-carboxylate?
The canonical SMILES for methyl 3-[2-[3-[(5-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-chlorophenyl]triazol-4-yl]azetidine-1-carboxylate is COC(=O)N1CC(c2cnn(-c3ccc(Cl)c(NC(=O)c4cnn5ccc(Br)cc45)c3)n2)C1.
What is the InChIKey of methyl 3-[2-[3-[(5-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-chlorophenyl]triazol-4-yl]azetidine-1-carboxylate?
The InChIKey is FSPIDRVWYCADMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClN7O3/c1-33-21(32)28-10-12(11-28)18-9-25-30(27-18)14-2-3-16(23)17(7-14)26-20(31)15-8-24-29-5-4-13(22)6-19(15)29/h2-9,12H,10-11H2,1H3,(H,26,31).
What are the key properties of methyl 3-[2-[3-[(5-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-chlorophenyl]triazol-4-yl]azetidine-1-carboxylate?
methyl 3-[2-[3-[(5-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-chlorophenyl]triazol-4-yl]azetidine-1-carboxylate has a molecular weight of 530.77 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[(5-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-4-chlorophenyl]triazol-4-yl]azetidine-1-carboxylate is sourced from PubChem (CID 171655761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).