2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide

C30H21ClF5N9O3 — CID 58047719

About 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide

2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide (PubChem CID 58047719) 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-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide
• PubChem CID: 58047719
• Molecular Formula: C30H21ClF5N9O3
• Molecular Weight: 686.00 g/mol
• Exact Mass: 685.14
• IUPAC Name: 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide
• SMILES: Cc1cc(C#N)cc(C(=O)NCc2ccc(OC(F)F)cc2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C30H21ClF5N9O3/c1-16-9-18(13-37)10-22(27(47)39-14-17-4-6-20(7-5-17)48-29(32)33)21(16)12-25(46)24-11-19(15-44-42-28(40-43-44)30(34,35)36)41-45(24)26-23(31)3-2-8-38-26/h2-11,29H,12,14-15H2,1H3,(H,39,47)
• InChIKey: KEGFEPGMQIDGNV-UHFFFAOYSA-N
• XLogP: 5.11
• 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	5.11
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-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide?

The IUPAC name of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide (CID 58047719) is 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide.

What is the SMILES notation for 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide?

The canonical SMILES for 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide is Cc1cc(C#N)cc(C(=O)NCc2ccc(OC(F)F)cc2)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide?

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

What are the key properties of 2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide?

2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide has a molecular weight of 686.00 g/mol, XLogP of 5.11, 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-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbenzamide is sourced from PubChem (CID 58047719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).