N-[4-chloro-2-methyl-6-[(2,3,5-trifluorophenyl)methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

C27H17Cl2F6N9O2 — CID 88565706

About N-[4-chloro-2-methyl-6-[(2,3,5-trifluorophenyl)methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

N-[4-chloro-2-methyl-6-[(2,3,5-trifluorophenyl)methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 88565706) has the molecular formula C27H17Cl2F6N9O2 and a molecular weight of 684.39 g/mol. Its IUPAC name is N-[4-chloro-2-methyl-6-[(2,3,5-trifluorophenyl)methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-methyl-6-[(2,3,5-trifluorophenyl)methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 88565706
• Molecular Formula: C27H17Cl2F6N9O2
• Molecular Weight: 684.39 g/mol
• Exact Mass: 683.08
• IUPAC Name: N-[4-chloro-2-methyl-6-[(2,3,5-trifluorophenyl)methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• SMILES: Cc1cc(Cl)cc(C(=O)NCc2cc(F)cc(F)c2F)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C27H17Cl2F6N9O2/c1-12-5-14(28)7-17(24(45)37-10-13-6-15(30)8-19(31)21(13)32)22(12)38-25(46)20-9-16(11-43-41-26(39-42-43)27(33,34)35)40-44(20)23-18(29)3-2-4-36-23/h2-9H,10-11H2,1H3,(H,37,45)(H,38,46)
• InChIKey: CEICUAGLLKQQNF-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 132.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.39
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-methyl-6-[(2,3,5-trifluorophenyl)methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The IUPAC name of N-[4-chloro-2-methyl-6-[(2,3,5-trifluorophenyl)methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 88565706) is N-[4-chloro-2-methyl-6-[(2,3,5-trifluorophenyl)methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

What is the SMILES notation for N-[4-chloro-2-methyl-6-[(2,3,5-trifluorophenyl)methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The canonical SMILES for N-[4-chloro-2-methyl-6-[(2,3,5-trifluorophenyl)methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(=O)NCc2cc(F)cc(F)c2F)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of N-[4-chloro-2-methyl-6-[(2,3,5-trifluorophenyl)methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The InChIKey is CEICUAGLLKQQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl2F6N9O2/c1-12-5-14(28)7-17(24(45)37-10-13-6-15(30)8-19(31)21(13)32)22(12)38-25(46)20-9-16(11-43-41-26(39-42-43)27(33,34)35)40-44(20)23-18(29)3-2-4-36-23/h2-9H,10-11H2,1H3,(H,37,45)(H,38,46).

What are the key properties of N-[4-chloro-2-methyl-6-[(2,3,5-trifluorophenyl)methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

N-[4-chloro-2-methyl-6-[(2,3,5-trifluorophenyl)methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 684.39 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-methyl-6-[(2,3,5-trifluorophenyl)methylcarbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 88565706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).