1-[2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]-2-methylbutan-1-one;(E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyloct-5-enal;ethane;(3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one

C49H72ClF8N5O3 — CID 178058557

IUPAC1-[2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]-2-methylbutan-1-one;(E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyloct-5-enal;ethane;(3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one
SMILESCC.CC/C=C/C(=C\NC(F)F)CC(C)C=O.CCC(C)/C=C(\C=C/C(C)=O)c1cc(C(F)(F)F)nn1CC(C)(C)NC.CCCC1(C(=O)C(C)CC)CC1c1ccc(Cl)nc1C(F)(F)F
InChIInChI=1S/C19H28F3N3O.C17H21ClF3NO.C11H17F2NO.C2H6/c1-7-13(2)10-15(9-8-14(3)26)16-11-17(19(20,21)22)24-25(16)12-18(4,5)23-6;1-4-8-16(15(23)10(3)5-2)9-12(16)11-6-7-13(18)22-14(11)17(19,20)21;1-3-4-5-10(6-9(2)8-15)7-14-11(12)13;1-2/h8-11,13,23H,7,12H2,1-6H3;6-7,10,12H,4-5,8-9H2,1-3H3;4-5,7-9,11,14H,3,6H2,1-2H3;1-2H3/b9-8-,15-10+;;5-4+,10-7+;
InChIKeyDQJQPHLRSNLVFW-QHOAJIFTSA-N
MW966.58 g/mol
LogP14.02
Rot. Bonds21

About 1-[2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]-2-methylbutan-1-one;(E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyloct-5-enal;ethane;(3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one

1-[2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]-2-methylbutan-1-one;(E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyloct-5-enal;ethane;(3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one (PubChem CID 178058557) has the molecular formula C49H72ClF8N5O3 and a molecular weight of 966.58 g/mol. Its IUPAC name is 1-[2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]-2-methylbutan-1-one;(E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyloct-5-enal;ethane;(3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one.

Molecular Properties

Compound Name1-[2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]-2-methylbutan-1-one;(E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyloct-5-enal;ethane;(3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one
PubChem CID178058557
Molecular FormulaC49H72ClF8N5O3
Molecular Weight966.58 g/mol
Exact Mass965.52
IUPAC Name1-[2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]-2-methylbutan-1-one;(E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyloct-5-enal;ethane;(3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one
SMILESCC.CC/C=C/C(=C\NC(F)F)CC(C)C=O.CCC(C)/C=C(\C=C/C(C)=O)c1cc(C(F)(F)F)nn1CC(C)(C)NC.CCCC1(C(=O)C(C)CC)CC1c1ccc(Cl)nc1C(F)(F)F
InChIInChI=1S/C19H28F3N3O.C17H21ClF3NO.C11H17F2NO.C2H6/c1-7-13(2)10-15(9-8-14(3)26)16-11-17(19(20,21)22)24-25(16)12-18(4,5)23-6;1-4-8-16(15(23)10(3)5-2)9-12(16)11-6-7-13(18)22-14(11)17(19,20)21;1-3-4-5-10(6-9(2)8-15)7-14-11(12)13;1-2/h8-11,13,23H,7,12H2,1-6H3;6-7,10,12H,4-5,8-9H2,1-3H3;4-5,7-9,11,14H,3,6H2,1-2H3;1-2H3/b9-8-,15-10+;;5-4+,10-7+;
InChIKeyDQJQPHLRSNLVFW-QHOAJIFTSA-N
XLogP14.02
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.58
LogP ≤ 514.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]-2-methylbutan-1-one;(E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyloct-5-enal;ethane;(3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]-2-methylbutan-1-one;(E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyloct-5-enal;ethane;(3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one?
The IUPAC name of 1-[2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]-2-methylbutan-1-one;(E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyloct-5-enal;ethane;(3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one (CID 178058557) is 1-[2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]-2-methylbutan-1-one;(E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyloct-5-enal;ethane;(3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one.
What is the SMILES notation for 1-[2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]-2-methylbutan-1-one;(E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyloct-5-enal;ethane;(3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one?
The canonical SMILES for 1-[2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]-2-methylbutan-1-one;(E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyloct-5-enal;ethane;(3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one is CC.CC/C=C/C(=C\NC(F)F)CC(C)C=O.CCC(C)/C=C(\C=C/C(C)=O)c1cc(C(F)(F)F)nn1CC(C)(C)NC.CCCC1(C(=O)C(C)CC)CC1c1ccc(Cl)nc1C(F)(F)F.
What is the InChIKey of 1-[2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]-2-methylbutan-1-one;(E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyloct-5-enal;ethane;(3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one?
The InChIKey is DQJQPHLRSNLVFW-QHOAJIFTSA-N. The full InChI is InChI=1S/C19H28F3N3O.C17H21ClF3NO.C11H17F2NO.C2H6/c1-7-13(2)10-15(9-8-14(3)26)16-11-17(19(20,21)22)24-25(16)12-18(4,5)23-6;1-4-8-16(15(23)10(3)5-2)9-12(16)11-6-7-13(18)22-14(11)17(19,20)21;1-3-4-5-10(6-9(2)8-15)7-14-11(12)13;1-2/h8-11,13,23H,7,12H2,1-6H3;6-7,10,12H,4-5,8-9H2,1-3H3;4-5,7-9,11,14H,3,6H2,1-2H3;1-2H3/b9-8-,15-10+;;5-4+,10-7+;.
What are the key properties of 1-[2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]-2-methylbutan-1-one;(E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyloct-5-enal;ethane;(3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one?
1-[2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]-2-methylbutan-1-one;(E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyloct-5-enal;ethane;(3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one has a molecular weight of 966.58 g/mol, XLogP of 14.02, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-1-propylcyclopropyl]-2-methylbutan-1-one;(E,4Z)-4-[(difluoromethylamino)methylidene]-2-methyloct-5-enal;ethane;(3Z,5E)-7-methyl-5-[1-[2-methyl-2-(methylamino)propyl]-3-(trifluoromethyl)pyrazol-5-yl]nona-3,5-dien-2-one is sourced from PubChem (CID 178058557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).