methyl N-[[3,5-dichloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-5-carbonyl]amino]benzoyl]amino]-N-methylcarbamate

C26H22Cl3F3N8O4 — CID 89472716

About methyl N-[[3,5-dichloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-5-carbonyl]amino]benzoyl]amino]-N-methylcarbamate

methyl N-[[3,5-dichloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-5-carbonyl]amino]benzoyl]amino]-N-methylcarbamate (PubChem CID 89472716) has the molecular formula C26H22Cl3F3N8O4 and a molecular weight of 673.87 g/mol. Its IUPAC name is methyl N-[[3,5-dichloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-5-carbonyl]amino]benzoyl]amino]-N-methylcarbamate.

Molecular Properties

• Compound Name: methyl N-[[3,5-dichloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-5-carbonyl]amino]benzoyl]amino]-N-methylcarbamate
• PubChem CID: 89472716
• Molecular Formula: C26H22Cl3F3N8O4
• Molecular Weight: 673.87 g/mol
• Exact Mass: 672.08
• IUPAC Name: methyl N-[[3,5-dichloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-5-carbonyl]amino]benzoyl]amino]-N-methylcarbamate
• SMILES: COC(=O)N(C)NC(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(Cn2nc(C(F)(F)F)c(C)c2C)nn1-c1ncccc1Cl
• InChI: InChI=1S/C26H22Cl3F3N8O4/c1-12-13(2)39(36-21(12)26(30,31)32)11-15-10-19(40(35-15)22-17(28)6-5-7-33-22)24(42)34-20-16(8-14(27)9-18(20)29)23(41)37-38(3)25(43)44-4/h5-10H,11H2,1-4H3,(H,34,42)(H,37,41)
• InChIKey: WPBZDNCECXXUOI-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 136.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.87
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3,5-dichloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-5-carbonyl]amino]benzoyl]amino]-N-methylcarbamate?

The IUPAC name of methyl N-[[3,5-dichloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-5-carbonyl]amino]benzoyl]amino]-N-methylcarbamate (CID 89472716) is methyl N-[[3,5-dichloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-5-carbonyl]amino]benzoyl]amino]-N-methylcarbamate.

What is the SMILES notation for methyl N-[[3,5-dichloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-5-carbonyl]amino]benzoyl]amino]-N-methylcarbamate?

The canonical SMILES for methyl N-[[3,5-dichloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-5-carbonyl]amino]benzoyl]amino]-N-methylcarbamate is COC(=O)N(C)NC(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(Cn2nc(C(F)(F)F)c(C)c2C)nn1-c1ncccc1Cl.

What is the InChIKey of methyl N-[[3,5-dichloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-5-carbonyl]amino]benzoyl]amino]-N-methylcarbamate?

The InChIKey is WPBZDNCECXXUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl3F3N8O4/c1-12-13(2)39(36-21(12)26(30,31)32)11-15-10-19(40(35-15)22-17(28)6-5-7-33-22)24(42)34-20-16(8-14(27)9-18(20)29)23(41)37-38(3)25(43)44-4/h5-10H,11H2,1-4H3,(H,34,42)(H,37,41).

What are the key properties of methyl N-[[3,5-dichloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-5-carbonyl]amino]benzoyl]amino]-N-methylcarbamate?

methyl N-[[3,5-dichloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-5-carbonyl]amino]benzoyl]amino]-N-methylcarbamate has a molecular weight of 673.87 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[3,5-dichloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-5-carbonyl]amino]benzoyl]amino]-N-methylcarbamate is sourced from PubChem (CID 89472716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).