2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-[(3S,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C20H19F3N8O2 — CID 142615180

About 2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-[(3S,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-[(3S,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 142615180) has the molecular formula C20H19F3N8O2 and a molecular weight of 460.42 g/mol. Its IUPAC name is 2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-[(3S,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-[(3S,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• PubChem CID: 142615180
• Molecular Formula: C20H19F3N8O2
• Molecular Weight: 460.42 g/mol
• Exact Mass: 460.16
• IUPAC Name: 2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-[(3S,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• SMILES: C=CC(=O)N1CC[C@H](F)[C@@H](Oc2nc(Nc3cnn(CC(F)F)c3)nc3[nH]cc(C#N)c23)C1
• InChI: InChI=1S/C20H19F3N8O2/c1-2-16(32)30-4-3-13(21)14(9-30)33-19-17-11(5-24)6-25-18(17)28-20(29-19)27-12-7-26-31(8-12)10-15(22)23/h2,6-8,13-15H,1,3-4,9-10H2,(H2,25,27,28,29)/t13-,14-/m0/s1
• InChIKey: WWEVXDVMRCYOPJ-KBPBESRZSA-N
• XLogP: 2.54
• TPSA: 124.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.42
LogP ≤ 5	2.54
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-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-[(3S,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-[(3S,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 142615180) is 2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-[(3S,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-[(3S,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-[(3S,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is C=CC(=O)N1CC[C@H](F)[C@@H](Oc2nc(Nc3cnn(CC(F)F)c3)nc3[nH]cc(C#N)c23)C1.

What is the InChIKey of 2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-[(3S,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The InChIKey is WWEVXDVMRCYOPJ-KBPBESRZSA-N. The full InChI is InChI=1S/C20H19F3N8O2/c1-2-16(32)30-4-3-13(21)14(9-30)33-19-17-11(5-24)6-25-18(17)28-20(29-19)27-12-7-26-31(8-12)10-15(22)23/h2,6-8,13-15H,1,3-4,9-10H2,(H2,25,27,28,29)/t13-,14-/m0/s1.

What are the key properties of 2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-[(3S,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-[(3S,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 460.42 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-[(3S,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 142615180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).