ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C29H33FN6O4 — CID 142589561

IUPACethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3C[C@H]4C[C@H]4[C@@H]3c3cc(F)cnc3/C=C/C3(NC(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C29H33FN6O4/c1-5-39-26(37)21-15-32-36-11-7-23(33-25(21)36)35-16-17-12-19(17)24(35)20-13-18(30)14-31-22(20)6-8-29(9-10-29)34-27(38)40-28(2,3)4/h6-8,11,13-15,17,19,24H,5,9-10,12,16H2,1-4H3,(H,34,38)/b8-6+/t17-,19-,24-/m1/s1
InChIKeyCZIWCYIARMSHRL-CHSYGSIESA-N
MW548.62 g/mol
LogP4.71
Rot. Bonds7

About ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 142589561) has the molecular formula C29H33FN6O4 and a molecular weight of 548.62 g/mol. Its IUPAC name is ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID142589561
Molecular FormulaC29H33FN6O4
Molecular Weight548.62 g/mol
Exact Mass548.25
IUPAC Nameethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3C[C@H]4C[C@H]4[C@@H]3c3cc(F)cnc3/C=C/C3(NC(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C29H33FN6O4/c1-5-39-26(37)21-15-32-36-11-7-23(33-25(21)36)35-16-17-12-19(17)24(35)20-13-18(30)14-31-22(20)6-8-29(9-10-29)34-27(38)40-28(2,3)4/h6-8,11,13-15,17,19,24H,5,9-10,12,16H2,1-4H3,(H,34,38)/b8-6+/t17-,19-,24-/m1/s1
InChIKeyCZIWCYIARMSHRL-CHSYGSIESA-N
XLogP4.71
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 142589561) is ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N3C[C@H]4C[C@H]4[C@@H]3c3cc(F)cnc3/C=C/C3(NC(=O)OC(C)(C)C)CC3)nc12.
What is the InChIKey of ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is CZIWCYIARMSHRL-CHSYGSIESA-N. The full InChI is InChI=1S/C29H33FN6O4/c1-5-39-26(37)21-15-32-36-11-7-23(33-25(21)36)35-16-17-12-19(17)24(35)20-13-18(30)14-31-22(20)6-8-29(9-10-29)34-27(38)40-28(2,3)4/h6-8,11,13-15,17,19,24H,5,9-10,12,16H2,1-4H3,(H,34,38)/b8-6+/t17-,19-,24-/m1/s1.
What are the key properties of ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 548.62 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1R,2R,5S)-2-[5-fluoro-2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethenyl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 142589561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).