tert-butyl 3-[3-[[(Z)-4-amino-3-[3-cyano-4-(1-pyridin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]azetidin-1-yl]pyrrolidine-1-carboxylate

C31H38N8O3 — CID 164921461

About tert-butyl 3-[3-[[(Z)-4-amino-3-[3-cyano-4-(1-pyridin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]azetidin-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[3-[[(Z)-4-amino-3-[3-cyano-4-(1-pyridin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]azetidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 164921461) has the molecular formula C31H38N8O3 and a molecular weight of 570.70 g/mol. Its IUPAC name is tert-butyl 3-[3-[[(Z)-4-amino-3-[3-cyano-4-(1-pyridin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]azetidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[[(Z)-4-amino-3-[3-cyano-4-(1-pyridin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]azetidin-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 164921461
• Molecular Formula: C31H38N8O3
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.31
• IUPAC Name: tert-butyl 3-[3-[[(Z)-4-amino-3-[3-cyano-4-(1-pyridin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]azetidin-1-yl]pyrrolidine-1-carboxylate
• SMILES: CC(=N\C1CN(C2CCN(C(=O)OC(C)(C)C)C2)C1)/C(=C\N)c1cc(OC(C)c2ccccn2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C31H38N8O3/c1-20(36-24-17-38(18-24)25-9-11-37(19-25)30(40)42-31(3,4)5)26(14-33)22-12-28(29-23(13-32)15-35-39(29)16-22)41-21(2)27-8-6-7-10-34-27/h6-8,10,12,14-16,21,24-25H,9,11,17-19,33H2,1-5H3/b26-14+,36-20+
• InChIKey: XRLGIWYBJYBKEX-ITDBONJLSA-N
• XLogP: 4.20
• TPSA: 134.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[[(Z)-4-amino-3-[3-cyano-4-(1-pyridin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]azetidin-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[3-[[(Z)-4-amino-3-[3-cyano-4-(1-pyridin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]azetidin-1-yl]pyrrolidine-1-carboxylate (CID 164921461) is tert-butyl 3-[3-[[(Z)-4-amino-3-[3-cyano-4-(1-pyridin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]azetidin-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-[[(Z)-4-amino-3-[3-cyano-4-(1-pyridin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]azetidin-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[3-[[(Z)-4-amino-3-[3-cyano-4-(1-pyridin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]azetidin-1-yl]pyrrolidine-1-carboxylate is CC(=N\C1CN(C2CCN(C(=O)OC(C)(C)C)C2)C1)/C(=C\N)c1cc(OC(C)c2ccccn2)c2c(C#N)cnn2c1.

What is the InChIKey of tert-butyl 3-[3-[[(Z)-4-amino-3-[3-cyano-4-(1-pyridin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]azetidin-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is XRLGIWYBJYBKEX-ITDBONJLSA-N. The full InChI is InChI=1S/C31H38N8O3/c1-20(36-24-17-38(18-24)25-9-11-37(19-25)30(40)42-31(3,4)5)26(14-33)22-12-28(29-23(13-32)15-35-39(29)16-22)41-21(2)27-8-6-7-10-34-27/h6-8,10,12,14-16,21,24-25H,9,11,17-19,33H2,1-5H3/b26-14+,36-20+.

What are the key properties of tert-butyl 3-[3-[[(Z)-4-amino-3-[3-cyano-4-(1-pyridin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]azetidin-1-yl]pyrrolidine-1-carboxylate?

tert-butyl 3-[3-[[(Z)-4-amino-3-[3-cyano-4-(1-pyridin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]azetidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 570.70 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[[(Z)-4-amino-3-[3-cyano-4-(1-pyridin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]azetidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164921461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).