tert-butyl 3-[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]azetidine-1-carboxylate

C22H30N8O3 — CID 167418800

IUPACtert-butyl 3-[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCC[C@H](C)NC(=O)c1cc(-c2cnn(C3CN(C(=O)OC(C)(C)C)C3)c2)cn2nc(N)nc12
InChIInChI=1S/C22H30N8O3/c1-6-13(2)25-19(31)17-7-14(9-30-18(17)26-20(23)27-30)15-8-24-29(10-15)16-11-28(12-16)21(32)33-22(3,4)5/h7-10,13,16H,6,11-12H2,1-5H3,(H2,23,27)(H,25,31)/t13-/m0/s1
InChIKeySDITZRMWLGMEEJ-ZDUSSCGKSA-N
MW454.54 g/mol
LogP2.50
Rot. Bonds5

About tert-butyl 3-[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 167418800) has the molecular formula C22H30N8O3 and a molecular weight of 454.54 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]azetidine-1-carboxylate
PubChem CID167418800
Molecular FormulaC22H30N8O3
Molecular Weight454.54 g/mol
Exact Mass454.24
IUPAC Nametert-butyl 3-[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCC[C@H](C)NC(=O)c1cc(-c2cnn(C3CN(C(=O)OC(C)(C)C)C3)c2)cn2nc(N)nc12
InChIInChI=1S/C22H30N8O3/c1-6-13(2)25-19(31)17-7-14(9-30-18(17)26-20(23)27-30)15-8-24-29(10-15)16-11-28(12-16)21(32)33-22(3,4)5/h7-10,13,16H,6,11-12H2,1-5H3,(H2,23,27)(H,25,31)/t13-/m0/s1
InChIKeySDITZRMWLGMEEJ-ZDUSSCGKSA-N
XLogP2.50
TPSA132.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]azetidine-1-carboxylate with MolForge

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Related Compounds

6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-2-amino-N-butan-2-yl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide
CID 155232148
2-amino-6-[1-(1-benzylazetidin-3-yl)pyrazol-4-yl]-N-butan-2-yl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide
CID 155232015
tert-butyl 3-[4-(4-fluoro-2-hydroxyphenyl)pyrazol-1-yl]azetidine-1-carboxylate
CID 172907076
tert-butyl 4-[4-(6-aminonaphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172677769
tert-butyl 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 164524533
tert-butyl 4-[4-[6-amino-5-[(2-fluorophenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 164524564
tert-butyl 4-[4-[6-amino-5-[(2-methoxyphenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 164524549
tert-butyl 4-[4-(6-bromonaphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172868843
tert-butyl (3S)-3-[4-(3-cyano-4-hydroxypyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 171848191
tert-butyl 3-[4-[4-(3-cyano-4-ethoxypyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carbonyl]azetidine-1-carboxylate
CID 154941627
ethyl 5-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate
CID 169254020
tert-butyl 4-[4-(2-methylpyrimidin-5-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 123325395

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]azetidine-1-carboxylate (CID 167418800) is tert-butyl 3-[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]azetidine-1-carboxylate is CC[C@H](C)NC(=O)c1cc(-c2cnn(C3CN(C(=O)OC(C)(C)C)C3)c2)cn2nc(N)nc12.
What is the InChIKey of tert-butyl 3-[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The InChIKey is SDITZRMWLGMEEJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H30N8O3/c1-6-13(2)25-19(31)17-7-14(9-30-18(17)26-20(23)27-30)15-8-24-29(10-15)16-11-28(12-16)21(32)33-22(3,4)5/h7-10,13,16H,6,11-12H2,1-5H3,(H2,23,27)(H,25,31)/t13-/m0/s1.
What are the key properties of tert-butyl 3-[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 454.54 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 167418800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).