[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] (1R,5R)-3-[[5-[[(2R,4R)-2-fluorooxan-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C33H49FN8O4 — CID 171798494

IUPAC[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] (1R,5R)-3-[[5-[[(2R,4R)-2-fluorooxan-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)c1cnn2c(NC3C[C@H]4CC[C@H](C3)N4C(=O)O[C@@H]3CCN(C(=O)/C=C/CN(C)C)C3)cc(NC[C@@H]3CCO[C@H](F)C3)nc12
InChIInChI=1S/C33H49FN8O4/c1-21(2)27-19-36-42-30(17-29(38-32(27)42)35-18-22-10-13-45-28(34)14-22)37-23-15-24-7-8-25(16-23)41(24)33(44)46-26-9-12-40(20-26)31(43)6-5-11-39(3)4/h5-6,17,19,21-26,28,37H,7-16,18,20H2,1-4H3,(H,35,38)/b6-5+/t22-,24-,25-,26-,28+/m1/s1
InChIKeyMJFMSLSOIOVBHZ-CEXNEGNFSA-N
MW640.81 g/mol
LogP4.25
Rot. Bonds10

About [(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] (1R,5R)-3-[[5-[[(2R,4R)-2-fluorooxan-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] (1R,5R)-3-[[5-[[(2R,4R)-2-fluorooxan-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171798494) has the molecular formula C33H49FN8O4 and a molecular weight of 640.81 g/mol. Its IUPAC name is [(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] (1R,5R)-3-[[5-[[(2R,4R)-2-fluorooxan-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] (1R,5R)-3-[[5-[[(2R,4R)-2-fluorooxan-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171798494
Molecular FormulaC33H49FN8O4
Molecular Weight640.81 g/mol
Exact Mass640.39
IUPAC Name[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] (1R,5R)-3-[[5-[[(2R,4R)-2-fluorooxan-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)c1cnn2c(NC3C[C@H]4CC[C@H](C3)N4C(=O)O[C@@H]3CCN(C(=O)/C=C/CN(C)C)C3)cc(NC[C@@H]3CCO[C@H](F)C3)nc12
InChIInChI=1S/C33H49FN8O4/c1-21(2)27-19-36-42-30(17-29(38-32(27)42)35-18-22-10-13-45-28(34)14-22)37-23-15-24-7-8-25(16-23)41(24)33(44)46-26-9-12-40(20-26)31(43)6-5-11-39(3)4/h5-6,17,19,21-26,28,37H,7-16,18,20H2,1-4H3,(H,35,38)/b6-5+/t22-,24-,25-,26-,28+/m1/s1
InChIKeyMJFMSLSOIOVBHZ-CEXNEGNFSA-N
XLogP4.25
TPSA116.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.81
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] (1R,5R)-3-[[5-[[(2R,4R)-2-fluorooxan-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] (1R,5R)-3-[[5-[[(2R,4R)-2-fluorooxan-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of [(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] (1R,5R)-3-[[5-[[(2R,4R)-2-fluorooxan-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171798494) is [(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] (1R,5R)-3-[[5-[[(2R,4R)-2-fluorooxan-4-yl]methylamino]-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 [(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] (1R,5R)-3-[[5-[[(2R,4R)-2-fluorooxan-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for [(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] (1R,5R)-3-[[5-[[(2R,4R)-2-fluorooxan-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)c1cnn2c(NC3C[C@H]4CC[C@H](C3)N4C(=O)O[C@@H]3CCN(C(=O)/C=C/CN(C)C)C3)cc(NC[C@@H]3CCO[C@H](F)C3)nc12.
What is the InChIKey of [(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] (1R,5R)-3-[[5-[[(2R,4R)-2-fluorooxan-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is MJFMSLSOIOVBHZ-CEXNEGNFSA-N. The full InChI is InChI=1S/C33H49FN8O4/c1-21(2)27-19-36-42-30(17-29(38-32(27)42)35-18-22-10-13-45-28(34)14-22)37-23-15-24-7-8-25(16-23)41(24)33(44)46-26-9-12-40(20-26)31(43)6-5-11-39(3)4/h5-6,17,19,21-26,28,37H,7-16,18,20H2,1-4H3,(H,35,38)/b6-5+/t22-,24-,25-,26-,28+/m1/s1.
What are the key properties of [(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] (1R,5R)-3-[[5-[[(2R,4R)-2-fluorooxan-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] (1R,5R)-3-[[5-[[(2R,4R)-2-fluorooxan-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 640.81 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] (1R,5R)-3-[[5-[[(2R,4R)-2-fluorooxan-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171798494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).