methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]-N-methylcarbamate

C25H19ClF5N11O4 — CID 88900445

About methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]-N-methylcarbamate

methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]-N-methylcarbamate (PubChem CID 88900445) has the molecular formula C25H19ClF5N11O4 and a molecular weight of 667.94 g/mol. Its IUPAC name is methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]-N-methylcarbamate.

Molecular Properties

• Compound Name: methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]-N-methylcarbamate
• PubChem CID: 88900445
• Molecular Formula: C25H19ClF5N11O4
• Molecular Weight: 667.94 g/mol
• Exact Mass: 667.12
• IUPAC Name: methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]-N-methylcarbamate
• SMILES: COC(=O)N(C)NC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C25H19ClF5N11O4/c1-12-7-13(10-32)8-15(20(43)37-40(2)23(45)46-3)18(12)34-21(44)17-9-14(36-42(17)19-16(26)5-4-6-33-19)11-41-38-22(35-39-41)24(27,28)25(29,30)31/h4-9H,11H2,1-3H3,(H,34,44)(H,37,43)
• InChIKey: ZBHUWJLZKPYYPB-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 185.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.94
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]-N-methylcarbamate?

The IUPAC name of methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]-N-methylcarbamate (CID 88900445) is methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]-N-methylcarbamate.

What is the SMILES notation for methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]-N-methylcarbamate?

The canonical SMILES for methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]-N-methylcarbamate is COC(=O)N(C)NC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]-N-methylcarbamate?

The InChIKey is ZBHUWJLZKPYYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF5N11O4/c1-12-7-13(10-32)8-15(20(43)37-40(2)23(45)46-3)18(12)34-21(44)17-9-14(36-42(17)19-16(26)5-4-6-33-19)11-41-38-22(35-39-41)24(27,28)25(29,30)31/h4-9H,11H2,1-3H3,(H,34,44)(H,37,43).

What are the key properties of methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]-N-methylcarbamate?

methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]-N-methylcarbamate has a molecular weight of 667.94 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[2-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]amino]-N-methylcarbamate is sourced from PubChem (CID 88900445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).