3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoic acid

C26H23ClF5N9O4 — CID 58047926

About 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoic acid

3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoic acid (PubChem CID 58047926) has the molecular formula C26H23ClF5N9O4 and a molecular weight of 655.97 g/mol. Its IUPAC name is 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoic acid
• PubChem CID: 58047926
• Molecular Formula: C26H23ClF5N9O4
• Molecular Weight: 655.97 g/mol
• Exact Mass: 655.15
• IUPAC Name: 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoic acid
• SMILES: Cc1cc(C(=O)O)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C26H23ClF5N9O4/c1-12-8-13(22(44)45)9-15(20(42)35-24(2,3)4)18(12)34-21(43)17-10-14(37-41(17)19-16(27)6-5-7-33-19)11-40-38-23(36-39-40)25(28,29)26(30,31)32/h5-10H,11H2,1-4H3,(H,34,43)(H,35,42)(H,44,45)
• InChIKey: DJUMQNZKABPMHI-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 169.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.97
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoic acid?

The IUPAC name of 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoic acid (CID 58047926) is 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoic acid.

What is the SMILES notation for 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoic acid?

The canonical SMILES for 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoic acid?

The InChIKey is DJUMQNZKABPMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF5N9O4/c1-12-8-13(22(44)45)9-15(20(42)35-24(2,3)4)18(12)34-21(43)17-10-14(37-41(17)19-16(27)6-5-7-33-19)11-40-38-23(36-39-40)25(28,29)26(30,31)32/h5-10H,11H2,1-4H3,(H,34,43)(H,35,42)(H,44,45).

What are the key properties of 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoic acid?

3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoic acid has a molecular weight of 655.97 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 58047926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).