1-[(3S,4R)-3-fluoro-4-[1-(2-methylpropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

C22H26FN5O2S — CID 172571843

About 1-[(3S,4R)-3-fluoro-4-[1-(2-methylpropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

1-[(3S,4R)-3-fluoro-4-[1-(2-methylpropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 172571843) has the molecular formula C22H26FN5O2S and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-[(3S,4R)-3-fluoro-4-[1-(2-methylpropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S,4R)-3-fluoro-4-[1-(2-methylpropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 172571843
• Molecular Formula: C22H26FN5O2S
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.18
• IUPAC Name: 1-[(3S,4R)-3-fluoro-4-[1-(2-methylpropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](F)[C@H](Oc2nc(Nc3ncc(C)s3)cc3c2ccn3CC(C)C)C1
• InChI: InChI=1S/C22H26FN5O2S/c1-5-20(29)28-11-16(23)18(12-28)30-21-15-6-7-27(10-13(2)3)17(15)8-19(25-21)26-22-24-9-14(4)31-22/h5-9,13,16,18H,1,10-12H2,2-4H3,(H,24,25,26)/t16-,18+/m0/s1
• InChIKey: QZKPQGOYPWCLER-FUHWJXTLSA-N
• XLogP: 4.31
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
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-fluoro-4-[1-(2-methylpropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S,4R)-3-fluoro-4-[1-(2-methylpropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (CID 172571843) is 1-[(3S,4R)-3-fluoro-4-[1-(2-methylpropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S,4R)-3-fluoro-4-[1-(2-methylpropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S,4R)-3-fluoro-4-[1-(2-methylpropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](F)[C@H](Oc2nc(Nc3ncc(C)s3)cc3c2ccn3CC(C)C)C1.

What is the InChIKey of 1-[(3S,4R)-3-fluoro-4-[1-(2-methylpropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is QZKPQGOYPWCLER-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H26FN5O2S/c1-5-20(29)28-11-16(23)18(12-28)30-21-15-6-7-27(10-13(2)3)17(15)8-19(25-21)26-22-24-9-14(4)31-22/h5-9,13,16,18H,1,10-12H2,2-4H3,(H,24,25,26)/t16-,18+/m0/s1.

What are the key properties of 1-[(3S,4R)-3-fluoro-4-[1-(2-methylpropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?

1-[(3S,4R)-3-fluoro-4-[1-(2-methylpropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 443.55 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-3-fluoro-4-[1-(2-methylpropyl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172571843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).