(Z)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyridin-2-ylamino)but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile

C75H69Cl2F7N14O6 — CID 159257770

About (Z)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyridin-2-ylamino)but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile

(Z)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyridin-2-ylamino)but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile (PubChem CID 159257770) has the molecular formula C75H69Cl2F7N14O6 and a molecular weight of 1466.36 g/mol. Its IUPAC name is (Z)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyridin-2-ylamino)but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (Z)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyridin-2-ylamino)but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile
• PubChem CID: 159257770
• Molecular Formula: C75H69Cl2F7N14O6
• Molecular Weight: 1466.36 g/mol
• Exact Mass: 1464.48
• IUPAC Name: (Z)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyridin-2-ylamino)but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)/C=C/CN(C)C.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/CN1CCCCC1.O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)CNc1ccccn1
• InChI: InChI=1S/C31H30ClN5O3.C25H26ClFN4O2.C19H13F6N5O/c1-4-39-30-17-28-26(15-21(30)14-25(38)9-7-13-37(2)3)31(22(18-33)19-35-28)36-23-10-11-29(27(32)16-23)40-20-24-8-5-6-12-34-24;1-33-24-15-23-20(25(29-16-28-23)30-18-7-8-22(27)21(26)14-18)13-17(24)12-19(32)6-5-11-31-9-3-2-4-10-31;20-18(21,22)13-7-12(8-14(9-13)19(23,24)25)17-28-11-30(29-17)6-4-15(31)10-27-16-3-1-2-5-26-16/h5-12,15-17,19H,4,13-14,20H2,1-3H3,(H,35,36);5-8,13-16H,2-4,9-12H2,1H3,(H,28,29,30);1-9,11H,10H2,(H,26,27)/b9-7+;6-5+;6-4-
• InChIKey: KWCTTYUXCBNYJH-SFMOPZHQSA-N
• XLogP: 15.96
• TPSA: 240.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1466.36
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyridin-2-ylamino)but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile?

The IUPAC name of (Z)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyridin-2-ylamino)but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile (CID 159257770) is (Z)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyridin-2-ylamino)but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile.

What is the SMILES notation for (Z)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyridin-2-ylamino)but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile?

The canonical SMILES for (Z)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyridin-2-ylamino)but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)/C=C/CN(C)C.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/CN1CCCCC1.O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)CNc1ccccn1.

What is the InChIKey of (Z)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyridin-2-ylamino)but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile?

The InChIKey is KWCTTYUXCBNYJH-SFMOPZHQSA-N. The full InChI is InChI=1S/C31H30ClN5O3.C25H26ClFN4O2.C19H13F6N5O/c1-4-39-30-17-28-26(15-21(30)14-25(38)9-7-13-37(2)3)31(22(18-33)19-35-28)36-23-10-11-29(27(32)16-23)40-20-24-8-5-6-12-34-24;1-33-24-15-23-20(25(29-16-28-23)30-18-7-8-22(27)21(26)14-18)13-17(24)12-19(32)6-5-11-31-9-3-2-4-10-31;20-18(21,22)13-7-12(8-14(9-13)19(23,24)25)17-28-11-30(29-17)6-4-15(31)10-27-16-3-1-2-5-26-16/h5-12,15-17,19H,4,13-14,20H2,1-3H3,(H,35,36);5-8,13-16H,2-4,9-12H2,1H3,(H,28,29,30);1-9,11H,10H2,(H,26,27)/b9-7+;6-5+;6-4-.

What are the key properties of (Z)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyridin-2-ylamino)but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile?

(Z)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyridin-2-ylamino)but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile has a molecular weight of 1466.36 g/mol, XLogP of 15.96, 26 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyridin-2-ylamino)but-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-piperidin-1-ylpent-3-en-2-one;4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 159257770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).