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

C25H19Cl4F3N8O4 — CID 58477716

IUPACmethyl N-[[3,5-dichloro-2-[[3-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]amino]-N-methylcarbamate
SMILESCOC(=O)N(C)NC(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(Cn2nc(C(F)(F)F)c(Cl)c2C)nn1-c1ncccc1Cl
InChIInChI=1S/C25H19Cl4F3N8O4/c1-11-18(29)20(25(30,31)32)36-39(11)10-13-9-17(40(35-13)21-15(27)5-4-6-33-21)23(42)34-19-14(7-12(26)8-16(19)28)22(41)37-38(2)24(43)44-3/h4-9H,10H2,1-3H3,(H,34,42)(H,37,41)
InChIKeyRMOJPEKJUNLSOS-UHFFFAOYSA-N
MW694.28 g/mol
LogP6.05
Rot. Bonds6

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

methyl N-[[3,5-dichloro-2-[[3-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]amino]-N-methylcarbamate (PubChem CID 58477716) has the molecular formula C25H19Cl4F3N8O4 and a molecular weight of 694.28 g/mol. Its IUPAC name is methyl N-[[3,5-dichloro-2-[[3-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]amino]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[[3,5-dichloro-2-[[3-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]amino]-N-methylcarbamate
PubChem CID58477716
Molecular FormulaC25H19Cl4F3N8O4
Molecular Weight694.28 g/mol
Exact Mass692.02
IUPAC Namemethyl N-[[3,5-dichloro-2-[[3-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]amino]-N-methylcarbamate
SMILESCOC(=O)N(C)NC(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(Cn2nc(C(F)(F)F)c(Cl)c2C)nn1-c1ncccc1Cl
InChIInChI=1S/C25H19Cl4F3N8O4/c1-11-18(29)20(25(30,31)32)36-39(11)10-13-9-17(40(35-13)21-15(27)5-4-6-33-21)23(42)34-19-14(7-12(26)8-16(19)28)22(41)37-38(2)24(43)44-3/h4-9H,10H2,1-3H3,(H,34,42)(H,37,41)
InChIKeyRMOJPEKJUNLSOS-UHFFFAOYSA-N
XLogP6.05
TPSA136.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.28
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[3,5-dichloro-2-[[3-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]amino]-N-methylcarbamate?
The IUPAC name of methyl N-[[3,5-dichloro-2-[[3-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]amino]-N-methylcarbamate (CID 58477716) is methyl N-[[3,5-dichloro-2-[[3-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]amino]-N-methylcarbamate.
What is the SMILES notation for methyl N-[[3,5-dichloro-2-[[3-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]amino]-N-methylcarbamate?
The canonical SMILES for methyl N-[[3,5-dichloro-2-[[3-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)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(Cl)c2C)nn1-c1ncccc1Cl.
What is the InChIKey of methyl N-[[3,5-dichloro-2-[[3-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]amino]-N-methylcarbamate?
The InChIKey is RMOJPEKJUNLSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl4F3N8O4/c1-11-18(29)20(25(30,31)32)36-39(11)10-13-9-17(40(35-13)21-15(27)5-4-6-33-21)23(42)34-19-14(7-12(26)8-16(19)28)22(41)37-38(2)24(43)44-3/h4-9H,10H2,1-3H3,(H,34,42)(H,37,41).
What are the key properties of methyl N-[[3,5-dichloro-2-[[3-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]amino]-N-methylcarbamate?
methyl N-[[3,5-dichloro-2-[[3-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]amino]-N-methylcarbamate has a molecular weight of 694.28 g/mol, XLogP of 6.05, 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-[[3-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]benzoyl]amino]-N-methylcarbamate is sourced from PubChem (CID 58477716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).