2-[(1-methylpyrazol-4-yl)amino]-4-[[1-prop-2-enoyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C21H21F3N8O2 — CID 89456678

About 2-[(1-methylpyrazol-4-yl)amino]-4-[[1-prop-2-enoyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

2-[(1-methylpyrazol-4-yl)amino]-4-[[1-prop-2-enoyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 89456678) has the molecular formula C21H21F3N8O2 and a molecular weight of 474.45 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)amino]-4-[[1-prop-2-enoyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[(1-methylpyrazol-4-yl)amino]-4-[[1-prop-2-enoyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• PubChem CID: 89456678
• Molecular Formula: C21H21F3N8O2
• Molecular Weight: 474.45 g/mol
• Exact Mass: 474.17
• IUPAC Name: 2-[(1-methylpyrazol-4-yl)amino]-4-[[1-prop-2-enoyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• SMILES: C=CC(=O)N1CC(COc2nc(Nc3cnn(C)c3)nc3[nH]cc(C#N)c23)C(CC(F)(F)F)C1
• InChI: InChI=1S/C21H21F3N8O2/c1-3-16(33)32-8-12(4-21(22,23)24)14(9-32)11-34-19-17-13(5-25)6-26-18(17)29-20(30-19)28-15-7-27-31(2)10-15/h3,6-7,10,12,14H,1,4,8-9,11H2,2H3,(H2,26,28,29,30)
• InChIKey: IBHJNTAQAIVGIN-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 124.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.45
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-4-yl)amino]-4-[[1-prop-2-enoyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[(1-methylpyrazol-4-yl)amino]-4-[[1-prop-2-enoyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 89456678) is 2-[(1-methylpyrazol-4-yl)amino]-4-[[1-prop-2-enoyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)amino]-4-[[1-prop-2-enoyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[(1-methylpyrazol-4-yl)amino]-4-[[1-prop-2-enoyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is C=CC(=O)N1CC(COc2nc(Nc3cnn(C)c3)nc3[nH]cc(C#N)c23)C(CC(F)(F)F)C1.

What is the InChIKey of 2-[(1-methylpyrazol-4-yl)amino]-4-[[1-prop-2-enoyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The InChIKey is IBHJNTAQAIVGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N8O2/c1-3-16(33)32-8-12(4-21(22,23)24)14(9-32)11-34-19-17-13(5-25)6-26-18(17)29-20(30-19)28-15-7-27-31(2)10-15/h3,6-7,10,12,14H,1,4,8-9,11H2,2H3,(H2,26,28,29,30).

What are the key properties of 2-[(1-methylpyrazol-4-yl)amino]-4-[[1-prop-2-enoyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

2-[(1-methylpyrazol-4-yl)amino]-4-[[1-prop-2-enoyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 474.45 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-methylpyrazol-4-yl)amino]-4-[[1-prop-2-enoyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 89456678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).