[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-6,6-dimethylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C28H38FN7O4 — CID 171798617

IUPAC[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-6,6-dimethylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESC=C(F)C(=O)N1CC(OC(=O)N2CC3C(C2)C3Nc2cc(O[C@@H]3CCC(C)(C)NC3)nc3c(C(C)C)cnn23)C1
InChIInChI=1S/C28H38FN7O4/c1-15(2)19-10-31-36-22(8-23(33-25(19)36)39-17-6-7-28(4,5)30-9-17)32-24-20-13-35(14-21(20)24)27(38)40-18-11-34(12-18)26(37)16(3)29/h8,10,15,17-18,20-21,24,30,32H,3,6-7,9,11-14H2,1-2,4-5H3/t17-,20?,21?,24?/m1/s1
InChIKeyXSFKYPOREUXPID-ODRTWGCCSA-N
MW555.66 g/mol
LogP2.93
Rot. Bonds7

About [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-6,6-dimethylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-6,6-dimethylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 171798617) 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] 6-[[5-[(3R)-6,6-dimethylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Name[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-6,6-dimethylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID171798617
Molecular FormulaC28H38FN7O4
Molecular Weight555.66 g/mol
Exact Mass555.30
IUPAC Name[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-6,6-dimethylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESC=C(F)C(=O)N1CC(OC(=O)N2CC3C(C2)C3Nc2cc(O[C@@H]3CCC(C)(C)NC3)nc3c(C(C)C)cnn23)C1
InChIInChI=1S/C28H38FN7O4/c1-15(2)19-10-31-36-22(8-23(33-25(19)36)39-17-6-7-28(4,5)30-9-17)32-24-20-13-35(14-21(20)24)27(38)40-18-11-34(12-18)26(37)16(3)29/h8,10,15,17-18,20-21,24,30,32H,3,6-7,9,11-14H2,1-2,4-5H3/t17-,20?,21?,24?/m1/s1
InChIKeyXSFKYPOREUXPID-ODRTWGCCSA-N
XLogP2.93
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 ≤ 52.93
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] 6-[[5-[(3R)-6,6-dimethylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-6,6-dimethylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-6,6-dimethylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 171798617) is [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-6,6-dimethylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-6,6-dimethylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-6,6-dimethylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is C=C(F)C(=O)N1CC(OC(=O)N2CC3C(C2)C3Nc2cc(O[C@@H]3CCC(C)(C)NC3)nc3c(C(C)C)cnn23)C1.
What is the InChIKey of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-6,6-dimethylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is XSFKYPOREUXPID-ODRTWGCCSA-N. The full InChI is InChI=1S/C28H38FN7O4/c1-15(2)19-10-31-36-22(8-23(33-25(19)36)39-17-6-7-28(4,5)30-9-17)32-24-20-13-35(14-21(20)24)27(38)40-18-11-34(12-18)26(37)16(3)29/h8,10,15,17-18,20-21,24,30,32H,3,6-7,9,11-14H2,1-2,4-5H3/t17-,20?,21?,24?/m1/s1.
What are the key properties of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-6,6-dimethylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-6,6-dimethylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 555.66 g/mol, XLogP of 2.93, 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] 6-[[5-[(3R)-6,6-dimethylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 171798617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).