[[6-chloro-2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-3-pyridinyl]-formylamino] 2,2,2-trifluoroacetate

C24H18ClF4N9O3 — CID 91192825

About [[6-chloro-2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-3-pyridinyl]-formylamino] 2,2,2-trifluoroacetate

[[6-chloro-2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-3-pyridinyl]-formylamino] 2,2,2-trifluoroacetate (PubChem CID 91192825) has the molecular formula C24H18ClF4N9O3 and a molecular weight of 591.91 g/mol. Its IUPAC name is [[6-chloro-2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-3-pyridinyl]-formylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[6-chloro-2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-3-pyridinyl]-formylamino] 2,2,2-trifluoroacetate
• PubChem CID: 91192825
• Molecular Formula: C24H18ClF4N9O3
• Molecular Weight: 591.91 g/mol
• Exact Mass: 591.12
• IUPAC Name: [[6-chloro-2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-3-pyridinyl]-formylamino] 2,2,2-trifluoroacetate
• SMILES: N#CCC(C1CCN(c2nc(Cl)c(F)cc2N(C=O)OC(=O)C(F)(F)F)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
• InChI: InChI=1S/C24H18ClF4N9O3/c25-20-16(26)7-18(38(12-39)41-23(40)24(27,28)29)22(35-20)36-6-3-13(9-36)17(1-4-30)37-10-14(8-34-37)19-15-2-5-31-21(15)33-11-32-19/h2,5,7-8,10-13,17H,1,3,6,9H2,(H,31,32,33)
• InChIKey: AMKLAMGVQHUNLX-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 145.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.91
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[6-chloro-2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-3-pyridinyl]-formylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [[6-chloro-2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-3-pyridinyl]-formylamino] 2,2,2-trifluoroacetate (CID 91192825) is [[6-chloro-2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-3-pyridinyl]-formylamino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[6-chloro-2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-3-pyridinyl]-formylamino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[6-chloro-2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-3-pyridinyl]-formylamino] 2,2,2-trifluoroacetate is N#CCC(C1CCN(c2nc(Cl)c(F)cc2N(C=O)OC(=O)C(F)(F)F)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.

What is the InChIKey of [[6-chloro-2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-3-pyridinyl]-formylamino] 2,2,2-trifluoroacetate?

The InChIKey is AMKLAMGVQHUNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF4N9O3/c25-20-16(26)7-18(38(12-39)41-23(40)24(27,28)29)22(35-20)36-6-3-13(9-36)17(1-4-30)37-10-14(8-34-37)19-15-2-5-31-21(15)33-11-32-19/h2,5,7-8,10-13,17H,1,3,6,9H2,(H,31,32,33).

What are the key properties of [[6-chloro-2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-3-pyridinyl]-formylamino] 2,2,2-trifluoroacetate?

[[6-chloro-2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-3-pyridinyl]-formylamino] 2,2,2-trifluoroacetate has a molecular weight of 591.91 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[6-chloro-2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-3-pyridinyl]-formylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91192825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).