(Z)-1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one

C28H24ClF2N7O2S — CID 170793524

About (Z)-1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one

(Z)-1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one (PubChem CID 170793524) has the molecular formula C28H24ClF2N7O2S and a molecular weight of 596.06 g/mol. Its IUPAC name is (Z)-1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one
• PubChem CID: 170793524
• Molecular Formula: C28H24ClF2N7O2S
• Molecular Weight: 596.06 g/mol
• Exact Mass: 595.14
• IUPAC Name: (Z)-1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one
• SMILES: COc1nc(N(C)C2CCN(C(=O)/C(F)=C/c3nccs3)C2)c2ccc(-c3c(Cl)c(C)cc4[nH]ncc34)c(F)c2n1
• InChI: InChI=1S/C28H24ClF2N7O2S/c1-14-10-20-18(12-33-36-20)22(23(14)29)16-4-5-17-25(24(16)31)34-28(40-3)35-26(17)37(2)15-6-8-38(13-15)27(39)19(30)11-21-32-7-9-41-21/h4-5,7,9-12,15H,6,8,13H2,1-3H3,(H,33,36)/b19-11-
• InChIKey: TXBRLWKKQLZRGP-ODLFYWEKSA-N
• XLogP: 5.79
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.06
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one?

The IUPAC name of (Z)-1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one (CID 170793524) is (Z)-1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one.

What is the SMILES notation for (Z)-1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one?

The canonical SMILES for (Z)-1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one is COc1nc(N(C)C2CCN(C(=O)/C(F)=C/c3nccs3)C2)c2ccc(-c3c(Cl)c(C)cc4[nH]ncc34)c(F)c2n1.

What is the InChIKey of (Z)-1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one?

The InChIKey is TXBRLWKKQLZRGP-ODLFYWEKSA-N. The full InChI is InChI=1S/C28H24ClF2N7O2S/c1-14-10-20-18(12-33-36-20)22(23(14)29)16-4-5-17-25(24(16)31)34-28(40-3)35-26(17)37(2)15-6-8-38(13-15)27(39)19(30)11-21-32-7-9-41-21/h4-5,7,9-12,15H,6,8,13H2,1-3H3,(H,33,36)/b19-11-.

What are the key properties of (Z)-1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one?

(Z)-1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one has a molecular weight of 596.06 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[3-[[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-2-methoxyquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 170793524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).