1-[4-[6-chloro-2-(2,2-difluoro-2-pyridin-2-ylethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C30H25ClF3N7O2 — CID 122601874

About 1-[4-[6-chloro-2-(2,2-difluoro-2-pyridin-2-ylethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-2-(2,2-difluoro-2-pyridin-2-ylethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122601874) has the molecular formula C30H25ClF3N7O2 and a molecular weight of 608.02 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-(2,2-difluoro-2-pyridin-2-ylethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-2-(2,2-difluoro-2-pyridin-2-ylethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 122601874
• Molecular Formula: C30H25ClF3N7O2
• Molecular Weight: 608.02 g/mol
• Exact Mass: 607.17
• IUPAC Name: 1-[4-[6-chloro-2-(2,2-difluoro-2-pyridin-2-ylethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCC(F)(F)c3ccccn3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C30H25ClF3N7O2/c1-3-23(42)40-10-12-41(13-11-40)28-18-14-20(31)25(24-17(2)7-8-21-19(24)15-36-39-21)26(32)27(18)37-29(38-28)43-16-30(33,34)22-6-4-5-9-35-22/h3-9,14-15H,1,10-13,16H2,2H3,(H,36,39)
• InChIKey: PBJMFVOMECARCD-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.02
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-2-(2,2-difluoro-2-pyridin-2-ylethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-2-(2,2-difluoro-2-pyridin-2-ylethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122601874) is 1-[4-[6-chloro-2-(2,2-difluoro-2-pyridin-2-ylethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-2-(2,2-difluoro-2-pyridin-2-ylethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-2-(2,2-difluoro-2-pyridin-2-ylethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC(F)(F)c3ccccn3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[6-chloro-2-(2,2-difluoro-2-pyridin-2-ylethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is PBJMFVOMECARCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF3N7O2/c1-3-23(42)40-10-12-41(13-11-40)28-18-14-20(31)25(24-17(2)7-8-21-19(24)15-36-39-21)26(32)27(18)37-29(38-28)43-16-30(33,34)22-6-4-5-9-35-22/h3-9,14-15H,1,10-13,16H2,2H3,(H,36,39).

What are the key properties of 1-[4-[6-chloro-2-(2,2-difluoro-2-pyridin-2-ylethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-2-(2,2-difluoro-2-pyridin-2-ylethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 608.02 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-2-(2,2-difluoro-2-pyridin-2-ylethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122601874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).