[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

C24H31FN6O3 — CID 171798366

IUPAC[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
SMILESC=C(F)C(=O)N1CC(OC(=O)N2CC3CCC(C2)C3Nc2cc(C)nc3c(C(C)C)cnn23)C1
InChIInChI=1S/C24H31FN6O3/c1-13(2)19-8-26-31-20(7-14(3)27-22(19)31)28-21-16-5-6-17(21)10-30(9-16)24(33)34-18-11-29(12-18)23(32)15(4)25/h7-8,13,16-18,21,28H,4-6,9-12H2,1-3H3
InChIKeyFIELFBMRVOBGAA-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.11
Rot. Bonds5

About [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

[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 (PubChem CID 171798366) has the molecular formula C24H31FN6O3 and a molecular weight of 470.55 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID171798366
Molecular FormulaC24H31FN6O3
Molecular Weight470.55 g/mol
Exact Mass470.24
IUPAC Name[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
SMILESC=C(F)C(=O)N1CC(OC(=O)N2CC3CCC(C2)C3Nc2cc(C)nc3c(C(C)C)cnn23)C1
InChIInChI=1S/C24H31FN6O3/c1-13(2)19-8-26-31-20(7-14(3)27-22(19)31)28-21-16-5-6-17(21)10-30(9-16)24(33)34-18-11-29(12-18)23(32)15(4)25/h7-8,13,16-18,21,28H,4-6,9-12H2,1-3H3
InChIKeyFIELFBMRVOBGAA-UHFFFAOYSA-N
XLogP3.11
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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] 8-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(F)C(=O)N1CC(OC(=O)N2CC3CCC(C2)C3Nc2cc(C)nc3c(C(C)C)cnn23)C1.
What is the InChIKey of [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?
The InChIKey is FIELFBMRVOBGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O3/c1-13(2)19-8-26-31-20(7-14(3)27-22(19)31)28-21-16-5-6-17(21)10-30(9-16)24(33)34-18-11-29(12-18)23(32)15(4)25/h7-8,13,16-18,21,28H,4-6,9-12H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 470.55 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 171798366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).