1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one

C18H19ClFN7O2 — CID 71535296

About 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one

1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 71535296) has the molecular formula C18H19ClFN7O2 and a molecular weight of 419.85 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 71535296
• Molecular Formula: C18H19ClFN7O2
• Molecular Weight: 419.85 g/mol
• Exact Mass: 419.13
• IUPAC Name: 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](F)C1
• InChI: InChI=1S/C18H19ClFN7O2/c1-3-14(28)27-6-10(13(20)8-27)9-29-17-15-12(19)5-21-16(15)24-18(25-17)23-11-4-22-26(2)7-11/h3-5,7,10,13H,1,6,8-9H2,2H3,(H2,21,23,24,25)/t10-,13+/m1/s1
• InChIKey: FESKVIPHVGGMNZ-MFKMUULPSA-N
• XLogP: 2.45
• TPSA: 100.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.85
LogP ≤ 5	2.45
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-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one (CID 71535296) is 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](F)C1.

What is the InChIKey of 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is FESKVIPHVGGMNZ-MFKMUULPSA-N. The full InChI is InChI=1S/C18H19ClFN7O2/c1-3-14(28)27-6-10(13(20)8-27)9-29-17-15-12(19)5-21-16(15)24-18(25-17)23-11-4-22-26(2)7-11/h3-5,7,10,13H,1,6,8-9H2,2H3,(H2,21,23,24,25)/t10-,13+/m1/s1.

What are the key properties of 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one?

1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 419.85 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-fluoropyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 71535296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).