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

C30H42FN7O4 — CID 171798179

About [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] (1R,5S)-3-[[[5-[(3R)-piperidin-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)-piperidin-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 171798179) has the molecular formula C30H42FN7O4 and a molecular weight of 583.71 g/mol. Its IUPAC name is [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] (1R,5S)-3-[[[5-[(3R)-piperidin-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)-piperidin-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: 171798179
• Molecular Formula: C30H42FN7O4
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.33
• IUPAC Name: [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] (1R,5S)-3-[[[5-[(3R)-piperidin-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]4CCCNC4)nc4c(C(C)C)cnn24)C3)C1
• InChI: InChI=1S/C30H42FN7O4/c1-18(2)25-16-34-38-26(13-27(35-28(25)38)41-23-5-4-9-32-15-23)33-14-20-11-21-6-7-22(12-20)37(21)30(40)42-24-8-10-36(17-24)29(39)19(3)31/h13,16,18,20-24,32-33H,3-12,14-15,17H2,1-2H3/t20?,21-,22+,23-,24?/m1/s1
• InChIKey: DASMPLLDTOPDCF-SUFJTIFJSA-N
• XLogP: 3.86
• TPSA: 113.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-piperidin-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)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171798179) is [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] (1R,5S)-3-[[[5-[(3R)-piperidin-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)-piperidin-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)-piperidin-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]4CCCNC4)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)-piperidin-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 DASMPLLDTOPDCF-SUFJTIFJSA-N. The full InChI is InChI=1S/C30H42FN7O4/c1-18(2)25-16-34-38-26(13-27(35-28(25)38)41-23-5-4-9-32-15-23)33-14-20-11-21-6-7-22(12-20)37(21)30(40)42-24-8-10-36(17-24)29(39)19(3)31/h13,16,18,20-24,32-33H,3-12,14-15,17H2,1-2H3/t20?,21-,22+,23-,24?/m1/s1.

What are the key properties of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] (1R,5S)-3-[[[5-[(3R)-piperidin-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)-piperidin-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 583.71 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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)-piperidin-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 171798179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).