tert-butyl N-[2-[1-[2-chloro-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxyphenyl]pyrrolidin-2-yl]ethynyl]carbamate

C33H30ClFN6O3 — CID 174338808

About tert-butyl N-[2-[1-[2-chloro-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxyphenyl]pyrrolidin-2-yl]ethynyl]carbamate

tert-butyl N-[2-[1-[2-chloro-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxyphenyl]pyrrolidin-2-yl]ethynyl]carbamate (PubChem CID 174338808) has the molecular formula C33H30ClFN6O3 and a molecular weight of 613.09 g/mol. Its IUPAC name is tert-butyl N-[2-[1-[2-chloro-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxyphenyl]pyrrolidin-2-yl]ethynyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[1-[2-chloro-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxyphenyl]pyrrolidin-2-yl]ethynyl]carbamate
• PubChem CID: 174338808
• Molecular Formula: C33H30ClFN6O3
• Molecular Weight: 613.09 g/mol
• Exact Mass: 612.21
• IUPAC Name: tert-butyl N-[2-[1-[2-chloro-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxyphenyl]pyrrolidin-2-yl]ethynyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC#CC1CCCN1c1c(/C=C(\F)c2cncc(-c3ccnnc3)n2)ccc(Oc2ccccc2)c1Cl
• InChI: InChI=1S/C33H30ClFN6O3/c1-33(2,3)44-32(42)37-15-14-24-8-7-17-41(24)31-22(11-12-29(30(31)34)43-25-9-5-4-6-10-25)18-26(35)28-21-36-20-27(40-28)23-13-16-38-39-19-23/h4-6,9-13,16,18-21,24H,7-8,17H2,1-3H3,(H,37,42)/b26-18-
• InChIKey: CSXIDTRATVCSTM-ITYLOYPMSA-N
• XLogP: 7.30
• TPSA: 102.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.09
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-[2-chloro-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxyphenyl]pyrrolidin-2-yl]ethynyl]carbamate?

The IUPAC name of tert-butyl N-[2-[1-[2-chloro-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxyphenyl]pyrrolidin-2-yl]ethynyl]carbamate (CID 174338808) is tert-butyl N-[2-[1-[2-chloro-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxyphenyl]pyrrolidin-2-yl]ethynyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[1-[2-chloro-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxyphenyl]pyrrolidin-2-yl]ethynyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[1-[2-chloro-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxyphenyl]pyrrolidin-2-yl]ethynyl]carbamate is CC(C)(C)OC(=O)NC#CC1CCCN1c1c(/C=C(\F)c2cncc(-c3ccnnc3)n2)ccc(Oc2ccccc2)c1Cl.

What is the InChIKey of tert-butyl N-[2-[1-[2-chloro-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxyphenyl]pyrrolidin-2-yl]ethynyl]carbamate?

The InChIKey is CSXIDTRATVCSTM-ITYLOYPMSA-N. The full InChI is InChI=1S/C33H30ClFN6O3/c1-33(2,3)44-32(42)37-15-14-24-8-7-17-41(24)31-22(11-12-29(30(31)34)43-25-9-5-4-6-10-25)18-26(35)28-21-36-20-27(40-28)23-13-16-38-39-19-23/h4-6,9-13,16,18-21,24H,7-8,17H2,1-3H3,(H,37,42)/b26-18-.

What are the key properties of tert-butyl N-[2-[1-[2-chloro-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxyphenyl]pyrrolidin-2-yl]ethynyl]carbamate?

tert-butyl N-[2-[1-[2-chloro-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxyphenyl]pyrrolidin-2-yl]ethynyl]carbamate has a molecular weight of 613.09 g/mol, XLogP of 7.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[1-[2-chloro-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxyphenyl]pyrrolidin-2-yl]ethynyl]carbamate is sourced from PubChem (CID 174338808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).