[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C28H38FN7O4 — CID 171798200

IUPAC[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESC=C(F)C(=O)N1CC(OC(=O)N2CC3CC(Nc4cc(NC5CCOCC5)nc5c(C(C)C)cnn45)CC3C2)C1
InChIInChI=1S/C28H38FN7O4/c1-16(2)23-11-30-36-25(10-24(33-26(23)36)31-20-4-6-39-7-5-20)32-21-8-18-12-35(13-19(18)9-21)28(38)40-22-14-34(15-22)27(37)17(3)29/h10-11,16,18-22,32H,3-9,12-15H2,1-2H3,(H,31,33)
InChIKeyGULPSSXAWROQME-UHFFFAOYSA-N
MW555.66 g/mol
LogP3.40
Rot. Bonds7

About [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 171798200) has the molecular formula C28H38FN7O4 and a molecular weight of 555.66 g/mol. Its IUPAC name is [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID171798200
Molecular FormulaC28H38FN7O4
Molecular Weight555.66 g/mol
Exact Mass555.30
IUPAC Name[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESC=C(F)C(=O)N1CC(OC(=O)N2CC3CC(Nc4cc(NC5CCOCC5)nc5c(C(C)C)cnn45)CC3C2)C1
InChIInChI=1S/C28H38FN7O4/c1-16(2)23-11-30-36-25(10-24(33-26(23)36)31-20-4-6-39-7-5-20)32-21-8-18-12-35(13-19(18)9-21)28(38)40-22-14-34(15-22)27(37)17(3)29/h10-11,16,18-22,32H,3-9,12-15H2,1-2H3,(H,31,33)
InChIKeyGULPSSXAWROQME-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

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Related Compounds

[1-(2-Fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carboxylate
CID 171798192
[1-(2-Fluoroprop-2-enoyl)azetidin-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 171798195
[1-(2-Fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carboxylate
CID 171798215
[1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798222
[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl] 3-[[8-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798350
[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl] 3-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798361
Pyrrolidin-3-yl 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798362
[1-(2-Fluoroprop-2-enoyl)azetidin-3-yl] 8-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 171798366
[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798372
[1-(2-Fluoroprop-2-enoyl)azetidin-3-yl] 3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798409
[1-(2-Fluoroprop-2-enoyl)pyrrolidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171798425
[1-(2-Fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171798429

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 171798200) is [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is C=C(F)C(=O)N1CC(OC(=O)N2CC3CC(Nc4cc(NC5CCOCC5)nc5c(C(C)C)cnn45)CC3C2)C1.
What is the InChIKey of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is GULPSSXAWROQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN7O4/c1-16(2)23-11-30-36-25(10-24(33-26(23)36)31-20-4-6-39-7-5-20)32-21-8-18-12-35(13-19(18)9-21)28(38)40-22-14-34(15-22)27(37)17(3)29/h10-11,16,18-22,32H,3-9,12-15H2,1-2H3,(H,31,33).
What are the key properties of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 555.66 g/mol, XLogP of 3.40, 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)azetidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 171798200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).