2-[[(2Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-4-(trifluoromethyl)penta-2,4-dienoyl]amino]-N-tert-butyl-3,5-dichlorobenzamide

C22H21Cl3F3N5O2 — CID 89330497

IUPAC2-[[(2Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-4-(trifluoromethyl)penta-2,4-dienoyl]amino]-N-tert-butyl-3,5-dichlorobenzamide
SMILESC=C(/C=C(/C(=O)Nc1c(Cl)cc(Cl)cc1C(=O)NC(C)(C)C)N(N)c1ncccc1Cl)C(F)(F)F
InChIInChI=1S/C22H21Cl3F3N5O2/c1-11(22(26,27)28)8-16(33(29)18-14(24)6-5-7-30-18)20(35)31-17-13(9-12(23)10-15(17)25)19(34)32-21(2,3)4/h5-10H,1,29H2,2-4H3,(H,31,35)(H,32,34)/b16-8-
InChIKeyDSQBKISBWKEVHM-PXNMLYILSA-N
MW550.80 g/mol
LogP5.89
Rot. Bonds6

About 2-[[(2Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-4-(trifluoromethyl)penta-2,4-dienoyl]amino]-N-tert-butyl-3,5-dichlorobenzamide

2-[[(2Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-4-(trifluoromethyl)penta-2,4-dienoyl]amino]-N-tert-butyl-3,5-dichlorobenzamide (PubChem CID 89330497) has the molecular formula C22H21Cl3F3N5O2 and a molecular weight of 550.80 g/mol. Its IUPAC name is 2-[[(2Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-4-(trifluoromethyl)penta-2,4-dienoyl]amino]-N-tert-butyl-3,5-dichlorobenzamide.

Molecular Properties

Compound Name2-[[(2Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-4-(trifluoromethyl)penta-2,4-dienoyl]amino]-N-tert-butyl-3,5-dichlorobenzamide
PubChem CID89330497
Molecular FormulaC22H21Cl3F3N5O2
Molecular Weight550.80 g/mol
Exact Mass549.07
IUPAC Name2-[[(2Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-4-(trifluoromethyl)penta-2,4-dienoyl]amino]-N-tert-butyl-3,5-dichlorobenzamide
SMILESC=C(/C=C(/C(=O)Nc1c(Cl)cc(Cl)cc1C(=O)NC(C)(C)C)N(N)c1ncccc1Cl)C(F)(F)F
InChIInChI=1S/C22H21Cl3F3N5O2/c1-11(22(26,27)28)8-16(33(29)18-14(24)6-5-7-30-18)20(35)31-17-13(9-12(23)10-15(17)25)19(34)32-21(2,3)4/h5-10H,1,29H2,2-4H3,(H,31,35)(H,32,34)/b16-8-
InChIKeyDSQBKISBWKEVHM-PXNMLYILSA-N
XLogP5.89
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.80
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[[(2Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-4-(trifluoromethyl)penta-2,4-dienoyl]amino]-N-tert-butyl-3,5-dichlorobenzamide 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 2-[[(2Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-4-(trifluoromethyl)penta-2,4-dienoyl]amino]-N-tert-butyl-3,5-dichlorobenzamide?
The IUPAC name of 2-[[(2Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-4-(trifluoromethyl)penta-2,4-dienoyl]amino]-N-tert-butyl-3,5-dichlorobenzamide (CID 89330497) is 2-[[(2Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-4-(trifluoromethyl)penta-2,4-dienoyl]amino]-N-tert-butyl-3,5-dichlorobenzamide.
What is the SMILES notation for 2-[[(2Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-4-(trifluoromethyl)penta-2,4-dienoyl]amino]-N-tert-butyl-3,5-dichlorobenzamide?
The canonical SMILES for 2-[[(2Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-4-(trifluoromethyl)penta-2,4-dienoyl]amino]-N-tert-butyl-3,5-dichlorobenzamide is C=C(/C=C(/C(=O)Nc1c(Cl)cc(Cl)cc1C(=O)NC(C)(C)C)N(N)c1ncccc1Cl)C(F)(F)F.
What is the InChIKey of 2-[[(2Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-4-(trifluoromethyl)penta-2,4-dienoyl]amino]-N-tert-butyl-3,5-dichlorobenzamide?
The InChIKey is DSQBKISBWKEVHM-PXNMLYILSA-N. The full InChI is InChI=1S/C22H21Cl3F3N5O2/c1-11(22(26,27)28)8-16(33(29)18-14(24)6-5-7-30-18)20(35)31-17-13(9-12(23)10-15(17)25)19(34)32-21(2,3)4/h5-10H,1,29H2,2-4H3,(H,31,35)(H,32,34)/b16-8-.
What are the key properties of 2-[[(2Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-4-(trifluoromethyl)penta-2,4-dienoyl]amino]-N-tert-butyl-3,5-dichlorobenzamide?
2-[[(2Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-4-(trifluoromethyl)penta-2,4-dienoyl]amino]-N-tert-butyl-3,5-dichlorobenzamide has a molecular weight of 550.80 g/mol, XLogP of 5.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-4-(trifluoromethyl)penta-2,4-dienoyl]amino]-N-tert-butyl-3,5-dichlorobenzamide is sourced from PubChem (CID 89330497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).