methyl 2-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]acetate

C23H18Cl2F3N9O4 — CID 58477734

About methyl 2-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]acetate

methyl 2-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]acetate (PubChem CID 58477734) has the molecular formula C23H18Cl2F3N9O4 and a molecular weight of 612.36 g/mol. Its IUPAC name is methyl 2-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]acetate
• PubChem CID: 58477734
• Molecular Formula: C23H18Cl2F3N9O4
• Molecular Weight: 612.36 g/mol
• Exact Mass: 611.08
• IUPAC Name: methyl 2-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]acetate
• SMILES: COC(=O)CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C23H18Cl2F3N9O4/c1-11-6-12(24)7-14(20(39)30-9-17(38)41-2)18(11)31-21(40)16-8-13(10-36-34-22(32-35-36)23(26,27)28)33-37(16)19-15(25)4-3-5-29-19/h3-8H,9-10H2,1-2H3,(H,30,39)(H,31,40)
• InChIKey: FBNJRIDZMZWKMQ-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 158.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.36
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]acetate?

The IUPAC name of methyl 2-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]acetate (CID 58477734) is methyl 2-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]acetate.

What is the SMILES notation for methyl 2-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]acetate?

The canonical SMILES for methyl 2-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]acetate is COC(=O)CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of methyl 2-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]acetate?

The InChIKey is FBNJRIDZMZWKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F3N9O4/c1-11-6-12(24)7-14(20(39)30-9-17(38)41-2)18(11)31-21(40)16-8-13(10-36-34-22(32-35-36)23(26,27)28)33-37(16)19-15(25)4-3-5-29-19/h3-8H,9-10H2,1-2H3,(H,30,39)(H,31,40).

What are the key properties of methyl 2-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]acetate?

methyl 2-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]acetate has a molecular weight of 612.36 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methylbenzoyl]amino]acetate is sourced from PubChem (CID 58477734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).