1-[(3S,4R)-4-fluoro-3-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one

C21H26FN3O3 — CID 177242930

About 1-[(3S,4R)-4-fluoro-3-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one

1-[(3S,4R)-4-fluoro-3-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 177242930) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-[(3S,4R)-4-fluoro-3-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-fluoro-3-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 177242930
• Molecular Formula: C21H26FN3O3
• Molecular Weight: 387.46 g/mol
• Exact Mass: 387.20
• IUPAC Name: 1-[(3S,4R)-4-fluoro-3-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H](F)[C@@H](Oc2ccnc3[nH]cc(C4CCOC(C)C4)c23)C1
• InChI: InChI=1S/C21H26FN3O3/c1-3-19(26)25-8-5-16(22)18(12-25)28-17-4-7-23-21-20(17)15(11-24-21)14-6-9-27-13(2)10-14/h3-4,7,11,13-14,16,18H,1,5-6,8-10,12H2,2H3,(H,23,24)/t13?,14?,16-,18+/m1/s1
• InChIKey: KZQKCRXATQEQSY-FLMHQWFMSA-N
• XLogP: 3.35
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.46
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-4-fluoro-3-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S,4R)-4-fluoro-3-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one (CID 177242930) is 1-[(3S,4R)-4-fluoro-3-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S,4R)-4-fluoro-3-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S,4R)-4-fluoro-3-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](F)[C@@H](Oc2ccnc3[nH]cc(C4CCOC(C)C4)c23)C1.

What is the InChIKey of 1-[(3S,4R)-4-fluoro-3-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is KZQKCRXATQEQSY-FLMHQWFMSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-3-19(26)25-8-5-16(22)18(12-25)28-17-4-7-23-21-20(17)15(11-24-21)14-6-9-27-13(2)10-14/h3-4,7,11,13-14,16,18H,1,5-6,8-10,12H2,2H3,(H,23,24)/t13?,14?,16-,18+/m1/s1.

What are the key properties of 1-[(3S,4R)-4-fluoro-3-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?

1-[(3S,4R)-4-fluoro-3-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 387.46 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-4-fluoro-3-[[3-(2-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 177242930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).