2,2,2-trifluoroethyl N-[4-chloro-2-[2-[5-(3-methanimidoylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate

C27H29ClF3N7O3 — CID 123920082

About 2,2,2-trifluoroethyl N-[4-chloro-2-[2-[5-(3-methanimidoylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate

2,2,2-trifluoroethyl N-[4-chloro-2-[2-[5-(3-methanimidoylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate (PubChem CID 123920082) has the molecular formula C27H29ClF3N7O3 and a molecular weight of 592.02 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[4-chloro-2-[2-[5-(3-methanimidoylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl N-[4-chloro-2-[2-[5-(3-methanimidoylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate
• PubChem CID: 123920082
• Molecular Formula: C27H29ClF3N7O3
• Molecular Weight: 592.02 g/mol
• Exact Mass: 591.20
• IUPAC Name: 2,2,2-trifluoroethyl N-[4-chloro-2-[2-[5-(3-methanimidoylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate
• SMILES: [H]/N=C/C1CCN(c2nc3cc(C4CCCCN4C(=O)c4cc(Cl)ccc4NC(=O)OCC(F)(F)F)nn3cc2C)C1
• InChI: InChI=1S/C27H29ClF3N7O3/c1-16-13-38-23(34-24(16)36-9-7-17(12-32)14-36)11-21(35-38)22-4-2-3-8-37(22)25(39)19-10-18(28)5-6-20(19)33-26(40)41-15-27(29,30)31/h5-6,10-13,17,22,32H,2-4,7-9,14-15H2,1H3,(H,33,40)/b32-12+
• InChIKey: OIAUYIITAQLYSN-DPWJMMOYSA-N
• XLogP: 5.65
• TPSA: 115.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.02
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[4-chloro-2-[2-[5-(3-methanimidoylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate?

The IUPAC name of 2,2,2-trifluoroethyl N-[4-chloro-2-[2-[5-(3-methanimidoylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate (CID 123920082) is 2,2,2-trifluoroethyl N-[4-chloro-2-[2-[5-(3-methanimidoylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate.

What is the SMILES notation for 2,2,2-trifluoroethyl N-[4-chloro-2-[2-[5-(3-methanimidoylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate?

The canonical SMILES for 2,2,2-trifluoroethyl N-[4-chloro-2-[2-[5-(3-methanimidoylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate is [H]/N=C/C1CCN(c2nc3cc(C4CCCCN4C(=O)c4cc(Cl)ccc4NC(=O)OCC(F)(F)F)nn3cc2C)C1.

What is the InChIKey of 2,2,2-trifluoroethyl N-[4-chloro-2-[2-[5-(3-methanimidoylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate?

The InChIKey is OIAUYIITAQLYSN-DPWJMMOYSA-N. The full InChI is InChI=1S/C27H29ClF3N7O3/c1-16-13-38-23(34-24(16)36-9-7-17(12-32)14-36)11-21(35-38)22-4-2-3-8-37(22)25(39)19-10-18(28)5-6-20(19)33-26(40)41-15-27(29,30)31/h5-6,10-13,17,22,32H,2-4,7-9,14-15H2,1H3,(H,33,40)/b32-12+.

What are the key properties of 2,2,2-trifluoroethyl N-[4-chloro-2-[2-[5-(3-methanimidoylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate?

2,2,2-trifluoroethyl N-[4-chloro-2-[2-[5-(3-methanimidoylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate has a molecular weight of 592.02 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl N-[4-chloro-2-[2-[5-(3-methanimidoylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]carbamate is sourced from PubChem (CID 123920082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).