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

C34H40FN7O6 — CID 171798316

IUPAC[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-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]3CCCN(C(=O)OCc4ccccc4)C3)nc3c(C(C)C)cnn23)C1
InChIInChI=1S/C34H40FN7O6/c1-20(2)25-13-36-42-28(37-30-26-17-41(18-27(26)30)34(45)48-24-15-40(16-24)32(43)21(3)35)12-29(38-31(25)42)47-23-10-7-11-39(14-23)33(44)46-19-22-8-5-4-6-9-22/h4-6,8-9,12-13,20,23-24,26-27,30,37H,3,7,10-11,14-19H2,1-2H3/t23-,26?,27?,30?/m1/s1
InChIKeyQRUGQZMZQWQHPM-AJDHPJHHSA-N
MW661.74 g/mol
LogP4.21
Rot. Bonds9

About [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-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)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 171798316) has the molecular formula C34H40FN7O6 and a molecular weight of 661.74 g/mol. Its IUPAC name is [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-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)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID171798316
Molecular FormulaC34H40FN7O6
Molecular Weight661.74 g/mol
Exact Mass661.30
IUPAC Name[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-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]3CCCN(C(=O)OCc4ccccc4)C3)nc3c(C(C)C)cnn23)C1
InChIInChI=1S/C34H40FN7O6/c1-20(2)25-13-36-42-28(37-30-26-17-41(18-27(26)30)34(45)48-24-15-40(16-24)32(43)21(3)35)12-29(38-31(25)42)47-23-10-7-11-39(14-23)33(44)46-19-22-8-5-4-6-9-22/h4-6,8-9,12-13,20,23-24,26-27,30,37H,3,7,10-11,14-19H2,1-2H3/t23-,26?,27?,30?/m1/s1
InChIKeyQRUGQZMZQWQHPM-AJDHPJHHSA-N
XLogP4.21
TPSA130.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.74
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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)-1-phenylmethoxycarbonylpiperidin-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)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 171798316) is [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-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)-1-phenylmethoxycarbonylpiperidin-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)-1-phenylmethoxycarbonylpiperidin-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]3CCCN(C(=O)OCc4ccccc4)C3)nc3c(C(C)C)cnn23)C1.
What is the InChIKey of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-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 QRUGQZMZQWQHPM-AJDHPJHHSA-N. The full InChI is InChI=1S/C34H40FN7O6/c1-20(2)25-13-36-42-28(37-30-26-17-41(18-27(26)30)34(45)48-24-15-40(16-24)32(43)21(3)35)12-29(38-31(25)42)47-23-10-7-11-39(14-23)33(44)46-19-22-8-5-4-6-9-22/h4-6,8-9,12-13,20,23-24,26-27,30,37H,3,7,10-11,14-19H2,1-2H3/t23-,26?,27?,30?/m1/s1.
What are the key properties of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-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)-1-phenylmethoxycarbonylpiperidin-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 661.74 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-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 171798316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).