[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C38H48FN7O6 — CID 171798338

About [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171798338) has the molecular formula C38H48FN7O6 and a molecular weight of 717.84 g/mol. Its IUPAC name is [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171798338
• Molecular Formula: C38H48FN7O6
• Molecular Weight: 717.84 g/mol
• Exact Mass: 717.37
• IUPAC Name: [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C=C(F)C(=O)N1CCC(OC(=O)N2[C@@H]3CC[C@H]2CC(CNc2cc(O[C@@H]4CCCN(C(=O)OCc5ccccc5)C4)nc4c(C(C)C)cnn24)C3)C1
• InChI: InChI=1S/C38H48FN7O6/c1-24(2)32-20-41-46-33(18-34(42-35(32)46)51-30-10-7-14-44(22-30)37(48)50-23-26-8-5-4-6-9-26)40-19-27-16-28-11-12-29(17-27)45(28)38(49)52-31-13-15-43(21-31)36(47)25(3)39/h4-6,8-9,18,20,24,27-31,40H,3,7,10-17,19,21-23H2,1-2H3/t27?,28-,29+,30-,31?/m1/s1
• InChIKey: DZUKEKWZDFYLQI-AYDHEYBASA-N
• XLogP: 5.91
• TPSA: 130.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.84
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171798338) is [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is C=C(F)C(=O)N1CCC(OC(=O)N2[C@@H]3CC[C@H]2CC(CNc2cc(O[C@@H]4CCCN(C(=O)OCc5ccccc5)C4)nc4c(C(C)C)cnn24)C3)C1.

What is the InChIKey of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is DZUKEKWZDFYLQI-AYDHEYBASA-N. The full InChI is InChI=1S/C38H48FN7O6/c1-24(2)32-20-41-46-33(18-34(42-35(32)46)51-30-10-7-14-44(22-30)37(48)50-23-26-8-5-4-6-9-26)40-19-27-16-28-11-12-29(17-27)45(28)38(49)52-31-13-15-43(21-31)36(47)25(3)39/h4-6,8-9,18,20,24,27-31,40H,3,7,10-17,19,21-23H2,1-2H3/t27?,28-,29+,30-,31?/m1/s1.

What are the key properties of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 717.84 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] (1R,5S)-3-[[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171798338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).