1-[(3S,4R)-3-[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one

C19H19F4N7O2 — CID 142615184

About 1-[(3S,4R)-3-[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one

1-[(3S,4R)-3-[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one (PubChem CID 142615184) has the molecular formula C19H19F4N7O2 and a molecular weight of 453.40 g/mol. Its IUPAC name is 1-[(3S,4R)-3-[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S,4R)-3-[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 142615184
• Molecular Formula: C19H19F4N7O2
• Molecular Weight: 453.40 g/mol
• Exact Mass: 453.15
• IUPAC Name: 1-[(3S,4R)-3-[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H](F)[C@@H](Oc2nc(Nc3cnn(CC(F)F)c3)nc3[nH]cc(F)c23)C1
• InChI: InChI=1S/C19H19F4N7O2/c1-2-15(31)29-4-3-11(20)13(8-29)32-18-16-12(21)6-24-17(16)27-19(28-18)26-10-5-25-30(7-10)9-14(22)23/h2,5-7,11,13-14H,1,3-4,8-9H2,(H2,24,26,27,28)/t11-,13+/m1/s1
• InChIKey: ZTNAQVIBRDLDAA-YPMHNXCESA-N
• XLogP: 2.81
• TPSA: 100.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.40
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S,4R)-3-[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one (CID 142615184) is 1-[(3S,4R)-3-[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S,4R)-3-[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one?

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

What is the InChIKey of 1-[(3S,4R)-3-[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one?

The InChIKey is ZTNAQVIBRDLDAA-YPMHNXCESA-N. The full InChI is InChI=1S/C19H19F4N7O2/c1-2-15(31)29-4-3-11(20)13(8-29)32-18-16-12(21)6-24-17(16)27-19(28-18)26-10-5-25-30(7-10)9-14(22)23/h2,5-7,11,13-14H,1,3-4,8-9H2,(H2,24,26,27,28)/t11-,13+/m1/s1.

What are the key properties of 1-[(3S,4R)-3-[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one?

1-[(3S,4R)-3-[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one has a molecular weight of 453.40 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-3-[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142615184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).