[(1R,3R)-3-aminocyclopentyl]-[4-[2-chloro-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone;formic acid

C30H31ClF5N9O4 — CID 175919911

About [(1R,3R)-3-aminocyclopentyl]-[4-[2-chloro-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone;formic acid

[(1R,3R)-3-aminocyclopentyl]-[4-[2-chloro-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone;formic acid (PubChem CID 175919911) has the molecular formula C30H31ClF5N9O4 and a molecular weight of 712.08 g/mol. Its IUPAC name is [(1R,3R)-3-aminocyclopentyl]-[4-[2-chloro-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone;formic acid.

Molecular Properties

• Compound Name: [(1R,3R)-3-aminocyclopentyl]-[4-[2-chloro-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone;formic acid
• PubChem CID: 175919911
• Molecular Formula: C30H31ClF5N9O4
• Molecular Weight: 712.08 g/mol
• Exact Mass: 711.21
• IUPAC Name: [(1R,3R)-3-aminocyclopentyl]-[4-[2-chloro-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone;formic acid
• SMILES: N[C@@H]1CC[C@@H](C(=O)N2CCN(C(=O)c3ccc(Nc4nccn5c(-c6cn(CC(F)F)nc6C(F)(F)F)cnc45)cc3Cl)CC2)C1.O=CO
• InChI: InChI=1S/C29H29ClF5N9O2.CH2O2/c30-21-12-18(3-4-19(21)28(46)42-9-7-41(8-10-42)27(45)16-1-2-17(36)11-16)39-25-26-38-13-22(44(26)6-5-37-25)20-14-43(15-23(31)32)40-24(20)29(33,34)35;2-1-3/h3-6,12-14,16-17,23H,1-2,7-11,15,36H2,(H,37,39);1H,(H,2,3)/t16-,17-;/m1./s1
• InChIKey: RVZJRTJXOJOJTM-GBNZRNLASA-N
• XLogP: 4.39
• TPSA: 163.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.08
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-aminocyclopentyl]-[4-[2-chloro-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone;formic acid?

The IUPAC name of [(1R,3R)-3-aminocyclopentyl]-[4-[2-chloro-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone;formic acid (CID 175919911) is [(1R,3R)-3-aminocyclopentyl]-[4-[2-chloro-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone;formic acid.

What is the SMILES notation for [(1R,3R)-3-aminocyclopentyl]-[4-[2-chloro-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone;formic acid?

The canonical SMILES for [(1R,3R)-3-aminocyclopentyl]-[4-[2-chloro-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone;formic acid is N[C@@H]1CC[C@@H](C(=O)N2CCN(C(=O)c3ccc(Nc4nccn5c(-c6cn(CC(F)F)nc6C(F)(F)F)cnc45)cc3Cl)CC2)C1.O=CO.

What is the InChIKey of [(1R,3R)-3-aminocyclopentyl]-[4-[2-chloro-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone;formic acid?

The InChIKey is RVZJRTJXOJOJTM-GBNZRNLASA-N. The full InChI is InChI=1S/C29H29ClF5N9O2.CH2O2/c30-21-12-18(3-4-19(21)28(46)42-9-7-41(8-10-42)27(45)16-1-2-17(36)11-16)39-25-26-38-13-22(44(26)6-5-37-25)20-14-43(15-23(31)32)40-24(20)29(33,34)35;2-1-3/h3-6,12-14,16-17,23H,1-2,7-11,15,36H2,(H,37,39);1H,(H,2,3)/t16-,17-;/m1./s1.

What are the key properties of [(1R,3R)-3-aminocyclopentyl]-[4-[2-chloro-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone;formic acid?

[(1R,3R)-3-aminocyclopentyl]-[4-[2-chloro-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone;formic acid has a molecular weight of 712.08 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-3-aminocyclopentyl]-[4-[2-chloro-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone;formic acid is sourced from PubChem (CID 175919911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).