[2-[[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]carbamoyl]naphthalen-1-yl] 2,2,2-trifluoroacetate

C31H20F3N7O3 — CID 91086476

About [2-[[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]carbamoyl]naphthalen-1-yl] 2,2,2-trifluoroacetate

[2-[[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]carbamoyl]naphthalen-1-yl] 2,2,2-trifluoroacetate (PubChem CID 91086476) has the molecular formula C31H20F3N7O3 and a molecular weight of 595.54 g/mol. Its IUPAC name is [2-[[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]carbamoyl]naphthalen-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]carbamoyl]naphthalen-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 91086476
• Molecular Formula: C31H20F3N7O3
• Molecular Weight: 595.54 g/mol
• Exact Mass: 595.16
• IUPAC Name: [2-[[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]carbamoyl]naphthalen-1-yl] 2,2,2-trifluoroacetate
• SMILES: N#CCC(c1cccc(NC(=O)c2ccc3ccccc3c2OC(=O)C(F)(F)F)c1)n1cc(-c2ncnc3[nH]ccc23)cn1
• InChI: InChI=1S/C31H20F3N7O3/c32-31(33,34)30(43)44-27-22-7-2-1-4-18(22)8-9-24(27)29(42)40-21-6-3-5-19(14-21)25(10-12-35)41-16-20(15-39-41)26-23-11-13-36-28(23)38-17-37-26/h1-9,11,13-17,25H,10H2,(H,40,42)(H,36,37,38)
• InChIKey: MPBDVTZSINBXSZ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 138.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.54
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]carbamoyl]naphthalen-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]carbamoyl]naphthalen-1-yl] 2,2,2-trifluoroacetate (CID 91086476) is [2-[[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]carbamoyl]naphthalen-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]carbamoyl]naphthalen-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]carbamoyl]naphthalen-1-yl] 2,2,2-trifluoroacetate is N#CCC(c1cccc(NC(=O)c2ccc3ccccc3c2OC(=O)C(F)(F)F)c1)n1cc(-c2ncnc3[nH]ccc23)cn1.

What is the InChIKey of [2-[[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]carbamoyl]naphthalen-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is MPBDVTZSINBXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20F3N7O3/c32-31(33,34)30(43)44-27-22-7-2-1-4-18(22)8-9-24(27)29(42)40-21-6-3-5-19(14-21)25(10-12-35)41-16-20(15-39-41)26-23-11-13-36-28(23)38-17-37-26/h1-9,11,13-17,25H,10H2,(H,40,42)(H,36,37,38).

What are the key properties of [2-[[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]carbamoyl]naphthalen-1-yl] 2,2,2-trifluoroacetate?

[2-[[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]carbamoyl]naphthalen-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 595.54 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]carbamoyl]naphthalen-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91086476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).