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

C30H31ClF4N8O — CID 122601920

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

1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122601920) has the molecular formula C30H31ClF4N8O and a molecular weight of 631.08 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 122601920
• Molecular Formula: C30H31ClF4N8O
• Molecular Weight: 631.08 g/mol
• Exact Mass: 630.22
• IUPAC Name: 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(NC3CCN(CC(F)(F)F)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C30H31ClF4N8O/c1-3-23(44)42-10-12-43(13-11-42)28-19-14-21(31)25(24-17(2)4-5-22-20(24)15-36-40-22)26(32)27(19)38-29(39-28)37-18-6-8-41(9-7-18)16-30(33,34)35/h3-5,14-15,18H,1,6-13,16H2,2H3,(H,36,40)(H,37,38,39)
• InChIKey: MLQIAORBDFMESY-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 93.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.08
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
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-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122601920) is 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(NC3CCN(CC(F)(F)F)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.

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

The InChIKey is MLQIAORBDFMESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF4N8O/c1-3-23(44)42-10-12-43(13-11-42)28-19-14-21(31)25(24-17(2)4-5-22-20(24)15-36-40-22)26(32)27(19)38-29(39-28)37-18-6-8-41(9-7-18)16-30(33,34)35/h3-5,14-15,18H,1,6-13,16H2,2H3,(H,36,40)(H,37,38,39).

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

1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 631.08 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122601920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).