[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C36H44FN7O6 — CID 171798190

IUPAC[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C(F)C(=O)N1CC(OC(=O)N2C3CCC2CC(Nc2cc(O[C@@H]4CCCN(C(=O)OCc5ccccc5)C4)nc4c(C(C)C)cnn24)C3)C1
InChIInChI=1S/C36H44FN7O6/c1-22(2)30-17-38-44-31(39-25-14-26-11-12-27(15-25)43(26)36(47)50-29-19-42(20-29)34(45)23(3)37)16-32(40-33(30)44)49-28-10-7-13-41(18-28)35(46)48-21-24-8-5-4-6-9-24/h4-6,8-9,16-17,22,25-29,39H,3,7,10-15,18-21H2,1-2H3/t25?,26?,27?,28-/m1/s1
InChIKeyPMSPNEVKZJMRMA-HLTHPTTOSA-N
MW689.79 g/mol
LogP5.27
Rot. Bonds9

About [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171798190) has the molecular formula C36H44FN7O6 and a molecular weight of 689.79 g/mol. Its IUPAC name is [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171798190
Molecular FormulaC36H44FN7O6
Molecular Weight689.79 g/mol
Exact Mass689.33
IUPAC Name[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C(F)C(=O)N1CC(OC(=O)N2C3CCC2CC(Nc2cc(O[C@@H]4CCCN(C(=O)OCc5ccccc5)C4)nc4c(C(C)C)cnn24)C3)C1
InChIInChI=1S/C36H44FN7O6/c1-22(2)30-17-38-44-31(39-25-14-26-11-12-27(15-25)43(26)36(47)50-29-19-42(20-29)34(45)23(3)37)16-32(40-33(30)44)49-28-10-7-13-41(18-28)35(46)48-21-24-8-5-4-6-9-24/h4-6,8-9,16-17,22,25-29,39H,3,7,10-15,18-21H2,1-2H3/t25?,26?,27?,28-/m1/s1
InChIKeyPMSPNEVKZJMRMA-HLTHPTTOSA-N
XLogP5.27
TPSA130.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.79
LogP ≤ 55.27
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] 3-[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171798190) is [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is C=C(F)C(=O)N1CC(OC(=O)N2C3CCC2CC(Nc2cc(O[C@@H]4CCCN(C(=O)OCc5ccccc5)C4)nc4c(C(C)C)cnn24)C3)C1.
What is the InChIKey of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is PMSPNEVKZJMRMA-HLTHPTTOSA-N. The full InChI is InChI=1S/C36H44FN7O6/c1-22(2)30-17-38-44-31(39-25-14-26-11-12-27(15-25)43(26)36(47)50-29-19-42(20-29)34(45)23(3)37)16-32(40-33(30)44)49-28-10-7-13-41(18-28)35(46)48-21-24-8-5-4-6-9-24/h4-6,8-9,16-17,22,25-29,39H,3,7,10-15,18-21H2,1-2H3/t25?,26?,27?,28-/m1/s1.
What are the key properties of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 689.79 g/mol, XLogP of 5.27, 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] 3-[[5-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171798190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).