[3,5-bis(trifluoromethyl)phenyl]methyl 2-(9-methyl-3,9-diazabicyclo[3.3.1]nonane-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C26H29F6N5O3 — CID 140700426

About [3,5-bis(trifluoromethyl)phenyl]methyl 2-(9-methyl-3,9-diazabicyclo[3.3.1]nonane-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(9-methyl-3,9-diazabicyclo[3.3.1]nonane-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 140700426) has the molecular formula C26H29F6N5O3 and a molecular weight of 573.54 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(9-methyl-3,9-diazabicyclo[3.3.1]nonane-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]methyl 2-(9-methyl-3,9-diazabicyclo[3.3.1]nonane-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• PubChem CID: 140700426
• Molecular Formula: C26H29F6N5O3
• Molecular Weight: 573.54 g/mol
• Exact Mass: 573.22
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]methyl 2-(9-methyl-3,9-diazabicyclo[3.3.1]nonane-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• SMILES: CN1C2CCCC1CN(C(=O)c1cc3n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C3)C2
• InChI: InChI=1S/C26H29F6N5O3/c1-34-19-4-2-5-20(34)13-36(12-19)23(38)22-11-21-14-35(6-3-7-37(21)33-22)24(39)40-15-16-8-17(25(27,28)29)10-18(9-16)26(30,31)32/h8-11,19-20H,2-7,12-15H2,1H3
• InChIKey: NFZOEQHIVWJNEM-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 70.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.54
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(9-methyl-3,9-diazabicyclo[3.3.1]nonane-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(9-methyl-3,9-diazabicyclo[3.3.1]nonane-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 140700426) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(9-methyl-3,9-diazabicyclo[3.3.1]nonane-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(9-methyl-3,9-diazabicyclo[3.3.1]nonane-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(9-methyl-3,9-diazabicyclo[3.3.1]nonane-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is CN1C2CCCC1CN(C(=O)c1cc3n(n1)CCCN(C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C3)C2.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(9-methyl-3,9-diazabicyclo[3.3.1]nonane-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The InChIKey is NFZOEQHIVWJNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6N5O3/c1-34-19-4-2-5-20(34)13-36(12-19)23(38)22-11-21-14-35(6-3-7-37(21)33-22)24(39)40-15-16-8-17(25(27,28)29)10-18(9-16)26(30,31)32/h8-11,19-20H,2-7,12-15H2,1H3.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(9-methyl-3,9-diazabicyclo[3.3.1]nonane-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(9-methyl-3,9-diazabicyclo[3.3.1]nonane-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 573.54 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(9-methyl-3,9-diazabicyclo[3.3.1]nonane-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 140700426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).