[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate

C28H38FN7O4 — CID 171798755

IUPAC[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESC=C(F)C(=O)N1CCC(OC(=O)N2CC3(CC(Nc4cc(NC5CCOCC5)nc5c(C(C)C)cnn45)C3)C2)C1
InChIInChI=1S/C28H38FN7O4/c1-17(2)22-13-30-36-24(10-23(33-25(22)36)31-19-5-8-39-9-6-19)32-20-11-28(12-20)15-35(16-28)27(38)40-21-4-7-34(14-21)26(37)18(3)29/h10,13,17,19-21,32H,3-9,11-12,14-16H2,1-2H3,(H,31,33)
InChIKeyAUTJFDFNDMYQPU-UHFFFAOYSA-N
MW555.66 g/mol
LogP3.54
Rot. Bonds7

About [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate

[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 171798755) has the molecular formula C28H38FN7O4 and a molecular weight of 555.66 g/mol. Its IUPAC name is [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Name[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID171798755
Molecular FormulaC28H38FN7O4
Molecular Weight555.66 g/mol
Exact Mass555.30
IUPAC Name[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESC=C(F)C(=O)N1CCC(OC(=O)N2CC3(CC(Nc4cc(NC5CCOCC5)nc5c(C(C)C)cnn45)C3)C2)C1
InChIInChI=1S/C28H38FN7O4/c1-17(2)22-13-30-36-24(10-23(33-25(22)36)31-19-5-8-39-9-6-19)32-20-11-28(12-20)15-35(16-28)27(38)40-21-4-7-34(14-21)26(37)18(3)29/h10,13,17,19-21,32H,3-9,11-12,14-16H2,1-2H3,(H,31,33)
InChIKeyAUTJFDFNDMYQPU-UHFFFAOYSA-N
XLogP3.54
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate (CID 171798755) is [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate is C=C(F)C(=O)N1CCC(OC(=O)N2CC3(CC(Nc4cc(NC5CCOCC5)nc5c(C(C)C)cnn45)C3)C2)C1.
What is the InChIKey of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is AUTJFDFNDMYQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN7O4/c1-17(2)22-13-30-36-24(10-23(33-25(22)36)31-19-5-8-39-9-6-19)32-20-11-28(12-20)15-35(16-28)27(38)40-21-4-7-34(14-21)26(37)18(3)29/h10,13,17,19-21,32H,3-9,11-12,14-16H2,1-2H3,(H,31,33).
What are the key properties of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate?
[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 555.66 g/mol, XLogP of 3.54, 7 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] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 171798755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).