N-butan-2-yl-5-chloro-2-[1-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-1-oxopropan-2-yl]-3-methylbenzamide

C26H26Cl2F2N8O2 — CID 91373247

About N-butan-2-yl-5-chloro-2-[1-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-1-oxopropan-2-yl]-3-methylbenzamide

N-butan-2-yl-5-chloro-2-[1-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-1-oxopropan-2-yl]-3-methylbenzamide (PubChem CID 91373247) has the molecular formula C26H26Cl2F2N8O2 and a molecular weight of 591.45 g/mol. Its IUPAC name is N-butan-2-yl-5-chloro-2-[1-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-1-oxopropan-2-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-5-chloro-2-[1-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-1-oxopropan-2-yl]-3-methylbenzamide
• PubChem CID: 91373247
• Molecular Formula: C26H26Cl2F2N8O2
• Molecular Weight: 591.45 g/mol
• Exact Mass: 590.15
• IUPAC Name: N-butan-2-yl-5-chloro-2-[1-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-1-oxopropan-2-yl]-3-methylbenzamide
• SMILES: CCC(C)NC(=O)c1cc(Cl)cc(C)c1C(C)C(=O)c1cc(Cn2nnc(C(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C26H26Cl2F2N8O2/c1-5-14(3)32-26(40)18-10-16(27)9-13(2)21(18)15(4)22(39)20-11-17(12-37-35-24(23(29)30)33-36-37)34-38(20)25-19(28)7-6-8-31-25/h6-11,14-15,23H,5,12H2,1-4H3,(H,32,40)
• InChIKey: KMHWIHPZMDZZQZ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 120.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.45
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-butan-2-yl-5-chloro-2-[1-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-1-oxopropan-2-yl]-3-methylbenzamide (CID 91373247) is N-butan-2-yl-5-chloro-2-[1-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-1-oxopropan-2-yl]-3-methylbenzamide.

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

The canonical SMILES for N-butan-2-yl-5-chloro-2-[1-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-1-oxopropan-2-yl]-3-methylbenzamide is CCC(C)NC(=O)c1cc(Cl)cc(C)c1C(C)C(=O)c1cc(Cn2nnc(C(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of N-butan-2-yl-5-chloro-2-[1-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-1-oxopropan-2-yl]-3-methylbenzamide?

The InChIKey is KMHWIHPZMDZZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2F2N8O2/c1-5-14(3)32-26(40)18-10-16(27)9-13(2)21(18)15(4)22(39)20-11-17(12-37-35-24(23(29)30)33-36-37)34-38(20)25-19(28)7-6-8-31-25/h6-11,14-15,23H,5,12H2,1-4H3,(H,32,40).

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

N-butan-2-yl-5-chloro-2-[1-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-1-oxopropan-2-yl]-3-methylbenzamide has a molecular weight of 591.45 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-5-chloro-2-[1-[1-(3-chloro-2-pyridinyl)-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-1-oxopropan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 91373247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).