3-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-enal;2,2,2-trifluoroacetic acid

C21H23ClF3N7O5 — CID 89456628

About 3-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-enal;2,2,2-trifluoroacetic acid

3-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-enal;2,2,2-trifluoroacetic acid (PubChem CID 89456628) has the molecular formula C21H23ClF3N7O5 and a molecular weight of 545.91 g/mol. Its IUPAC name is 3-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-enal;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-enal;2,2,2-trifluoroacetic acid
• PubChem CID: 89456628
• Molecular Formula: C21H23ClF3N7O5
• Molecular Weight: 545.91 g/mol
• Exact Mass: 545.14
• IUPAC Name: 3-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-enal;2,2,2-trifluoroacetic acid
• SMILES: CO[C@H]1CN(C=CC=O)C[C@@H]1COc1nc(Nc2cnn(C)c2)nc2[nH]cc(Cl)c12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H22ClN7O3.C2HF3O2/c1-26-9-13(6-22-26)23-19-24-17-16(14(20)7-21-17)18(25-19)30-11-12-8-27(4-3-5-28)10-15(12)29-2;3-2(4,5)1(6)7/h3-7,9,12,15H,8,10-11H2,1-2H3,(H2,21,23,24,25);(H,6,7)/t12-,15+;/m1./s1
• InChIKey: MRKVSOIESAIVGZ-YLCXCWDSSA-N
• XLogP: 2.76
• TPSA: 147.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.91
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-enal;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-enal;2,2,2-trifluoroacetic acid (CID 89456628) is 3-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-enal;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-enal;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-enal;2,2,2-trifluoroacetic acid is CO[C@H]1CN(C=CC=O)C[C@@H]1COc1nc(Nc2cnn(C)c2)nc2[nH]cc(Cl)c12.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-enal;2,2,2-trifluoroacetic acid?

The InChIKey is MRKVSOIESAIVGZ-YLCXCWDSSA-N. The full InChI is InChI=1S/C19H22ClN7O3.C2HF3O2/c1-26-9-13(6-22-26)23-19-24-17-16(14(20)7-21-17)18(25-19)30-11-12-8-27(4-3-5-28)10-15(12)29-2;3-2(4,5)1(6)7/h3-7,9,12,15H,8,10-11H2,1-2H3,(H2,21,23,24,25);(H,6,7)/t12-,15+;/m1./s1.

What are the key properties of 3-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-enal;2,2,2-trifluoroacetic acid?

3-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-enal;2,2,2-trifluoroacetic acid has a molecular weight of 545.91 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-enal;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 89456628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).