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

C26H34FN7O4 — CID 171798277

IUPAC[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-piperidin-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]3CCCNC3)nc3c(C(C)C)cnn23)C1
InChIInChI=1S/C26H34FN7O4/c1-14(2)18-9-29-34-21(7-22(31-24(18)34)37-16-5-4-6-28-8-16)30-23-19-12-33(13-20(19)23)26(36)38-17-10-32(11-17)25(35)15(3)27/h7,9,14,16-17,19-20,23,28,30H,3-6,8,10-13H2,1-2H3/t16-,19?,20?,23?/m1/s1
InChIKeyANMYJSLFBKXUAT-RVSLKYKFSA-N
MW527.60 g/mol
LogP2.16
Rot. Bonds7

About [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-piperidin-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)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 171798277) has the molecular formula C26H34FN7O4 and a molecular weight of 527.60 g/mol. Its IUPAC name is [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-piperidin-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)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID171798277
Molecular FormulaC26H34FN7O4
Molecular Weight527.60 g/mol
Exact Mass527.27
IUPAC Name[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-piperidin-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]3CCCNC3)nc3c(C(C)C)cnn23)C1
InChIInChI=1S/C26H34FN7O4/c1-14(2)18-9-29-34-21(7-22(31-24(18)34)37-16-5-4-6-28-8-16)30-23-19-12-33(13-20(19)23)26(36)38-17-10-32(11-17)25(35)15(3)27/h7,9,14,16-17,19-20,23,28,30H,3-6,8,10-13H2,1-2H3/t16-,19?,20?,23?/m1/s1
InChIKeyANMYJSLFBKXUAT-RVSLKYKFSA-N
XLogP2.16
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 52.16
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)azetidin-3-yl] 6-[[5-[(3R)-piperidin-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)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 171798277) is [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-piperidin-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)-piperidin-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)-piperidin-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]3CCCNC3)nc3c(C(C)C)cnn23)C1.
What is the InChIKey of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-piperidin-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 ANMYJSLFBKXUAT-RVSLKYKFSA-N. The full InChI is InChI=1S/C26H34FN7O4/c1-14(2)18-9-29-34-21(7-22(31-24(18)34)37-16-5-4-6-28-8-16)30-23-19-12-33(13-20(19)23)26(36)38-17-10-32(11-17)25(35)15(3)27/h7,9,14,16-17,19-20,23,28,30H,3-6,8,10-13H2,1-2H3/t16-,19?,20?,23?/m1/s1.
What are the key properties of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-piperidin-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)-piperidin-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 527.60 g/mol, XLogP of 2.16, 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)-piperidin-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 171798277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).