2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide

C30H21ClF5N9O3 — CID 58047705

About 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide

2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide (PubChem CID 58047705) has the molecular formula C30H21ClF5N9O3 and a molecular weight of 686.00 g/mol. Its IUPAC name is 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide
• PubChem CID: 58047705
• Molecular Formula: C30H21ClF5N9O3
• Molecular Weight: 686.00 g/mol
• Exact Mass: 685.14
• IUPAC Name: 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide
• SMILES: Cc1cc(C#N)cc(C(=O)NCc2cccc(OC(F)(F)F)c2)c1CC(=O)c1cc(Cn2nnc(C(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C30H21ClF5N9O3/c1-16-8-18(13-37)10-22(29(47)39-14-17-4-2-5-20(9-17)48-30(34,35)36)21(16)12-25(46)24-11-19(15-44-42-27(26(32)33)40-43-44)41-45(24)28-23(31)6-3-7-38-28/h2-11,26H,12,14-15H2,1H3,(H,39,47)
• InChIKey: DSXLTMWBXKJHOU-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 153.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.00
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide?

The IUPAC name of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide (CID 58047705) is 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide.

What is the SMILES notation for 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide?

The canonical SMILES for 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide is Cc1cc(C#N)cc(C(=O)NCc2cccc(OC(F)(F)F)c2)c1CC(=O)c1cc(Cn2nnc(C(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide?

The InChIKey is DSXLTMWBXKJHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF5N9O3/c1-16-8-18(13-37)10-22(29(47)39-14-17-4-2-5-20(9-17)48-30(34,35)36)21(16)12-25(46)24-11-19(15-44-42-27(26(32)33)40-43-44)41-45(24)28-23(31)6-3-7-38-28/h2-11,26H,12,14-15H2,1H3,(H,39,47).

What are the key properties of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide?

2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide has a molecular weight of 686.00 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 58047705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).