5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5-fluoro-2-pyridinyl)methyl]-3-methylbenzamide

C27H19Cl2F4N9O2 — CID 58047713

About 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5-fluoro-2-pyridinyl)methyl]-3-methylbenzamide

5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5-fluoro-2-pyridinyl)methyl]-3-methylbenzamide (PubChem CID 58047713) has the molecular formula C27H19Cl2F4N9O2 and a molecular weight of 648.41 g/mol. Its IUPAC name is 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5-fluoro-2-pyridinyl)methyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5-fluoro-2-pyridinyl)methyl]-3-methylbenzamide
• PubChem CID: 58047713
• Molecular Formula: C27H19Cl2F4N9O2
• Molecular Weight: 648.41 g/mol
• Exact Mass: 647.10
• IUPAC Name: 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5-fluoro-2-pyridinyl)methyl]-3-methylbenzamide
• SMILES: Cc1cc(Cl)cc(C(=O)NCc2ccc(F)cn2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C27H19Cl2F4N9O2/c1-14-7-15(28)8-20(25(44)36-12-17-5-4-16(30)11-35-17)19(14)10-23(43)22-9-18(13-41-39-26(37-40-41)27(31,32)33)38-42(22)24-21(29)3-2-6-34-24/h2-9,11H,10,12-13H2,1H3,(H,36,44)
• InChIKey: AZIOAUOYPKNEHZ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 133.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.41
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5-fluoro-2-pyridinyl)methyl]-3-methylbenzamide?

The IUPAC name of 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5-fluoro-2-pyridinyl)methyl]-3-methylbenzamide (CID 58047713) is 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5-fluoro-2-pyridinyl)methyl]-3-methylbenzamide.

What is the SMILES notation for 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5-fluoro-2-pyridinyl)methyl]-3-methylbenzamide?

The canonical SMILES for 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5-fluoro-2-pyridinyl)methyl]-3-methylbenzamide is Cc1cc(Cl)cc(C(=O)NCc2ccc(F)cn2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5-fluoro-2-pyridinyl)methyl]-3-methylbenzamide?

The InChIKey is AZIOAUOYPKNEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2F4N9O2/c1-14-7-15(28)8-20(25(44)36-12-17-5-4-16(30)11-35-17)19(14)10-23(43)22-9-18(13-41-39-26(37-40-41)27(31,32)33)38-42(22)24-21(29)3-2-6-34-24/h2-9,11H,10,12-13H2,1H3,(H,36,44).

What are the key properties of 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5-fluoro-2-pyridinyl)methyl]-3-methylbenzamide?

5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5-fluoro-2-pyridinyl)methyl]-3-methylbenzamide has a molecular weight of 648.41 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(5-fluoro-2-pyridinyl)methyl]-3-methylbenzamide is sourced from PubChem (CID 58047713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).