1-[4-[7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C35H31F3N8O3 — CID 142379985

About 1-[4-[7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 142379985) has the molecular formula C35H31F3N8O3 and a molecular weight of 668.68 g/mol. Its IUPAC name is 1-[4-[7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 142379985
• Molecular Formula: C35H31F3N8O3
• Molecular Weight: 668.68 g/mol
• Exact Mass: 668.25
• IUPAC Name: 1-[4-[7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2ncnc3cc(-c4c(OCc5cnn(-c6ccc(OC)cc6)c5C(F)(F)F)ccc5[nH]ncc45)c(C)cc23)CC1
• InChI: InChI=1S/C35H31F3N8O3/c1-4-31(47)44-11-13-45(14-12-44)34-26-15-21(2)25(16-29(26)39-20-40-34)32-27-18-41-43-28(27)9-10-30(32)49-19-22-17-42-46(33(22)35(36,37)38)23-5-7-24(48-3)8-6-23/h4-10,15-18,20H,1,11-14,19H2,2-3H3,(H,41,43)
• InChIKey: IGRUGMBOTNFSGD-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 114.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.68
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 142379985) is 1-[4-[7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(-c4c(OCc5cnn(-c6ccc(OC)cc6)c5C(F)(F)F)ccc5[nH]ncc45)c(C)cc23)CC1.

What is the InChIKey of 1-[4-[7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is IGRUGMBOTNFSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N8O3/c1-4-31(47)44-11-13-45(14-12-44)34-26-15-21(2)25(16-29(26)39-20-40-34)32-27-18-41-43-28(27)9-10-30(32)49-19-22-17-42-46(33(22)35(36,37)38)23-5-7-24(48-3)8-6-23/h4-10,15-18,20H,1,11-14,19H2,2-3H3,(H,41,43).

What are the key properties of 1-[4-[7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 668.68 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142379985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).