(3E)-3-[[7-(cyclopropylmethylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C19H21FN6O2 — CID 58315102

About (3E)-3-[[7-(cyclopropylmethylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylmethylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58315102) has the molecular formula C19H21FN6O2 and a molecular weight of 384.42 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylmethylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[7-(cyclopropylmethylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58315102
• Molecular Formula: C19H21FN6O2
• Molecular Weight: 384.42 g/mol
• Exact Mass: 384.17
• IUPAC Name: (3E)-3-[[7-(cyclopropylmethylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: O=C1C/C(=C\c2cnn3c(NCC4CC4)cc(N4CC[C@@H](F)C4)nc23)C(=O)N1
• InChI: InChI=1S/C19H21FN6O2/c20-14-3-4-25(10-14)16-7-15(21-8-11-1-2-11)26-18(23-16)13(9-22-26)5-12-6-17(27)24-19(12)28/h5,7,9,11,14,21H,1-4,6,8,10H2,(H,24,27,28)/b12-5+/t14-/m1/s1
• InChIKey: JRUJONQPXWRQPN-IMBBRHANSA-N
• XLogP: 1.53
• TPSA: 91.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.42
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylmethylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[7-(cyclopropylmethylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58315102) is (3E)-3-[[7-(cyclopropylmethylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[7-(cyclopropylmethylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[7-(cyclopropylmethylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NCC4CC4)cc(N4CC[C@@H](F)C4)nc23)C(=O)N1.

What is the InChIKey of (3E)-3-[[7-(cyclopropylmethylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is JRUJONQPXWRQPN-IMBBRHANSA-N. The full InChI is InChI=1S/C19H21FN6O2/c20-14-3-4-25(10-14)16-7-15(21-8-11-1-2-11)26-18(23-16)13(9-22-26)5-12-6-17(27)24-19(12)28/h5,7,9,11,14,21H,1-4,6,8,10H2,(H,24,27,28)/b12-5+/t14-/m1/s1.

What are the key properties of (3E)-3-[[7-(cyclopropylmethylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[7-(cyclopropylmethylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 384.42 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[7-(cyclopropylmethylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58315102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).