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

C27H35FN6O3 — CID 171798240

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

[(3R)-1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171798240) has the molecular formula C27H35FN6O3 and a molecular weight of 510.61 g/mol. Its IUPAC name is [(3R)-1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: [(3R)-1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171798240
• Molecular Formula: C27H35FN6O3
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.28
• IUPAC Name: [(3R)-1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C=C(F)C(=O)N1CC[C@@H](OC(=O)N2C3CCC2CC(Nc2cc(C4CC4)nc4c(C(C)C)cnn24)C3)C1
• InChI: InChI=1S/C27H35FN6O3/c1-15(2)22-13-29-34-24(12-23(17-4-5-17)31-25(22)34)30-18-10-19-6-7-20(11-18)33(19)27(36)37-21-8-9-32(14-21)26(35)16(3)28/h12-13,15,17-21,30H,3-11,14H2,1-2H3/t18?,19?,20?,21-/m1/s1
• InChIKey: HQUJMOJQIGUHJZ-YGHZMKOFSA-N
• XLogP: 4.36
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	4.36
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 [(3R)-1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of [(3R)-1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171798240) is [(3R)-1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

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

The canonical SMILES for [(3R)-1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is C=C(F)C(=O)N1CC[C@@H](OC(=O)N2C3CCC2CC(Nc2cc(C4CC4)nc4c(C(C)C)cnn24)C3)C1.

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

The InChIKey is HQUJMOJQIGUHJZ-YGHZMKOFSA-N. The full InChI is InChI=1S/C27H35FN6O3/c1-15(2)22-13-29-34-24(12-23(17-4-5-17)31-25(22)34)30-18-10-19-6-7-20(11-18)33(19)27(36)37-21-8-9-32(14-21)26(35)16(3)28/h12-13,15,17-21,30H,3-11,14H2,1-2H3/t18?,19?,20?,21-/m1/s1.

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

[(3R)-1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 510.61 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 3-[(5-cyclopropyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171798240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).