[1-[4-[2-chloro-4-[[1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2,3,3-trimethyl-1-oxobutan-2-yl] carbamate

C34H37ClF3N9O5 — CID 175187959

About [1-[4-[2-chloro-4-[[1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2,3,3-trimethyl-1-oxobutan-2-yl] carbamate

[1-[4-[2-chloro-4-[[1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2,3,3-trimethyl-1-oxobutan-2-yl] carbamate (PubChem CID 175187959) has the molecular formula C34H37ClF3N9O5 and a molecular weight of 744.18 g/mol. Its IUPAC name is [1-[4-[2-chloro-4-[[1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2,3,3-trimethyl-1-oxobutan-2-yl] carbamate.

Molecular Properties

• Compound Name: [1-[4-[2-chloro-4-[[1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2,3,3-trimethyl-1-oxobutan-2-yl] carbamate
• PubChem CID: 175187959
• Molecular Formula: C34H37ClF3N9O5
• Molecular Weight: 744.18 g/mol
• Exact Mass: 743.26
• IUPAC Name: [1-[4-[2-chloro-4-[[1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2,3,3-trimethyl-1-oxobutan-2-yl] carbamate
• SMILES: Cn1c(-c2cn(Cc3cccnc3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C(C)(OC(N)=O)C(C)(C)C)CC2)c(Cl)c1
• InChI: InChI=1S/C34H37ClF3N9O5/c1-32(2,3)33(4,52-31(39)51)30(50)46-13-11-45(12-14-46)29(49)22-9-8-21(15-24(22)35)42-28(48)27-41-17-25(44(27)5)23-19-47(43-26(23)34(36,37)38)18-20-7-6-10-40-16-20/h6-10,15-17,19H,11-14,18H2,1-5H3,(H2,39,51)(H,42,48)
• InChIKey: WHAWHRMRXYGTQN-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 170.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.18
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-chloro-4-[[1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2,3,3-trimethyl-1-oxobutan-2-yl] carbamate?

The IUPAC name of [1-[4-[2-chloro-4-[[1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2,3,3-trimethyl-1-oxobutan-2-yl] carbamate (CID 175187959) is [1-[4-[2-chloro-4-[[1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2,3,3-trimethyl-1-oxobutan-2-yl] carbamate.

What is the SMILES notation for [1-[4-[2-chloro-4-[[1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2,3,3-trimethyl-1-oxobutan-2-yl] carbamate?

The canonical SMILES for [1-[4-[2-chloro-4-[[1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2,3,3-trimethyl-1-oxobutan-2-yl] carbamate is Cn1c(-c2cn(Cc3cccnc3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C(C)(OC(N)=O)C(C)(C)C)CC2)c(Cl)c1.

What is the InChIKey of [1-[4-[2-chloro-4-[[1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2,3,3-trimethyl-1-oxobutan-2-yl] carbamate?

The InChIKey is WHAWHRMRXYGTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClF3N9O5/c1-32(2,3)33(4,52-31(39)51)30(50)46-13-11-45(12-14-46)29(49)22-9-8-21(15-24(22)35)42-28(48)27-41-17-25(44(27)5)23-19-47(43-26(23)34(36,37)38)18-20-7-6-10-40-16-20/h6-10,15-17,19H,11-14,18H2,1-5H3,(H2,39,51)(H,42,48).

What are the key properties of [1-[4-[2-chloro-4-[[1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2,3,3-trimethyl-1-oxobutan-2-yl] carbamate?

[1-[4-[2-chloro-4-[[1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2,3,3-trimethyl-1-oxobutan-2-yl] carbamate has a molecular weight of 744.18 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[2-chloro-4-[[1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2,3,3-trimethyl-1-oxobutan-2-yl] carbamate is sourced from PubChem (CID 175187959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).