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

C31H35N9O4 — CID 171656309

About 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

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 (PubChem CID 171656309) has the molecular formula C31H35N9O4 and a molecular weight of 597.68 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171656309
• Molecular Formula: C31H35N9O4
• Molecular Weight: 597.68 g/mol
• Exact Mass: 597.28
• IUPAC Name: 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
• SMILES: Cc1cnn(-c2ccc(C)c(NC(=O)c3cnn4ccc(-c5cnn(C[C@@H]6CN(C(=O)OC(C)(C)C)CCO6)c5)cc34)c2)n1
• InChI: InChI=1S/C31H35N9O4/c1-20-6-7-24(40-34-14-21(2)36-40)13-27(20)35-29(41)26-16-33-39-9-8-22(12-28(26)39)23-15-32-38(17-23)19-25-18-37(10-11-43-25)30(42)44-31(3,4)5/h6-9,12-17,25H,10-11,18-19H2,1-5H3,(H,35,41)/t25-/m0/s1
• InChIKey: YCIMZFAITOTMGL-VWLOTQADSA-N
• XLogP: 4.28
• TPSA: 133.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.68
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cnn(-c2ccc(C)c(NC(=O)c3cnn4ccc(-c5cnn(C[C@@H]6CN(C(=O)OC(C)(C)C)CCO6)c5)cc34)c2)n1.

What is the InChIKey of 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?

The InChIKey is YCIMZFAITOTMGL-VWLOTQADSA-N. The full InChI is InChI=1S/C31H35N9O4/c1-20-6-7-24(40-34-14-21(2)36-40)13-27(20)35-29(41)26-16-33-39-9-8-22(12-28(26)39)23-15-32-38(17-23)19-25-18-37(10-11-43-25)30(42)44-31(3,4)5/h6-9,12-17,25H,10-11,18-19H2,1-5H3,(H,35,41)/t25-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 597.68 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 171656309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).