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

C19H20F3N7O2 — CID 142755112

About 1-[(3S,4R)-3-[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-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]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one (PubChem CID 142755112) has the molecular formula C19H20F3N7O2 and a molecular weight of 435.41 g/mol. Its IUPAC name is 1-[(3S,4R)-3-[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-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]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 142755112
• Molecular Formula: C19H20F3N7O2
• Molecular Weight: 435.41 g/mol
• Exact Mass: 435.16
• IUPAC Name: 1-[(3S,4R)-3-[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-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]ccc23)C1
• InChI: InChI=1S/C19H20F3N7O2/c1-2-16(30)28-6-4-13(20)14(9-28)31-18-12-3-5-23-17(12)26-19(27-18)25-11-7-24-29(8-11)10-15(21)22/h2-3,5,7-8,13-15H,1,4,6,9-10H2,(H2,23,25,26,27)/t13-,14+/m1/s1
• InChIKey: SGJIYRCDJHFJIF-KGLIPLIRSA-N
• XLogP: 2.67
• TPSA: 100.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.41
LogP ≤ 5	2.67
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]-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]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one (CID 142755112) is 1-[(3S,4R)-3-[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-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]-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]-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]ccc23)C1.

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

The InChIKey is SGJIYRCDJHFJIF-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H20F3N7O2/c1-2-16(30)28-6-4-13(20)14(9-28)31-18-12-3-5-23-17(12)26-19(27-18)25-11-7-24-29(8-11)10-15(21)22/h2-3,5,7-8,13-15H,1,4,6,9-10H2,(H2,23,25,26,27)/t13-,14+/m1/s1.

What are the key properties of 1-[(3S,4R)-3-[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-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]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one has a molecular weight of 435.41 g/mol, XLogP of 2.67, 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]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-4-fluoropiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142755112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).