N-(3-aminocyclobutyl)-4-[2-chloro-4-[[5-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide;hydrochloride

C₂₉H₃₄Cl₂F₃N₉O₃ — CID 155098611

About N-(3-aminocyclobutyl)-4-[2-chloro-4-[[5-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide;hydrochloride

N-(3-aminocyclobutyl)-4-[2-chloro-4-[[5-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide;hydrochloride (PubChem CID 155098611) has the molecular formula C₂₉H₃₄Cl₂F₃N₉O₃ and a molecular weight of 684.55 g/mol. Its IUPAC name is N-(3-aminocyclobutyl)-4-[2-chloro-4-[[5-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(3-aminocyclobutyl)-4-[2-chloro-4-[[5-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide;hydrochloride
• PubChem CID: 155098611
• Molecular Formula: C₂₉H₃₄Cl₂F₃N₉O₃
• Molecular Weight: 684.55 g/mol
• Exact Mass: 683.21
• IUPAC Name: N-(3-aminocyclobutyl)-4-[2-chloro-4-[[5-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide;hydrochloride
• SMILES: Cl.Cn1c(-c2cn(CC3CC3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)NC3CC(N)C3)CC2)c(Cl)c1
• InChI: InChI=1S/C29H33ClF3N9O3.ClH/c1-39-23(21-15-42(14-16-2-3-16)38-24(21)29(31,32)33)13-35-25(39)26(43)36-18-4-5-20(22(30)12-18)27(44)40-6-8-41(9-7-40)28(45)37-19-10-17(34)11-19;/h4-5,12-13,15-17,19H,2-3,6-11,14,34H2,1H3,(H,36,43)(H,37,45);1H
• InChIKey: YPUYISIZSQDIFU-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 143.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.55
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3-aminocyclobutyl)-4-[2-chloro-4-[[5-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide;hydrochloride?

The IUPAC name of N-(3-aminocyclobutyl)-4-[2-chloro-4-[[5-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide;hydrochloride (CID 155098611) is N-(3-aminocyclobutyl)-4-[2-chloro-4-[[5-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide;hydrochloride.

What is the SMILES notation for N-(3-aminocyclobutyl)-4-[2-chloro-4-[[5-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide;hydrochloride?

The canonical SMILES for N-(3-aminocyclobutyl)-4-[2-chloro-4-[[5-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide;hydrochloride is Cl.Cn1c(-c2cn(CC3CC3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)NC3CC(N)C3)CC2)c(Cl)c1.

What is the InChIKey of N-(3-aminocyclobutyl)-4-[2-chloro-4-[[5-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide;hydrochloride?

The InChIKey is YPUYISIZSQDIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF3N9O3.ClH/c1-39-23(21-15-42(14-16-2-3-16)38-24(21)29(31,32)33)13-35-25(39)26(43)36-18-4-5-20(22(30)12-18)27(44)40-6-8-41(9-7-40)28(45)37-19-10-17(34)11-19;/h4-5,12-13,15-17,19H,2-3,6-11,14,34H2,1H3,(H,36,43)(H,37,45);1H.

What are the key properties of N-(3-aminocyclobutyl)-4-[2-chloro-4-[[5-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide;hydrochloride?

N-(3-aminocyclobutyl)-4-[2-chloro-4-[[5-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide;hydrochloride has a molecular weight of 684.55 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminocyclobutyl)-4-[2-chloro-4-[[5-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 155098611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155098611 — identifiers, structure, computed properties (public domain)

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