ethyl 5-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C27H33FN6O4 — CID 142589490

IUPACethyl 5-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3/C=C\[C@@H](C)NC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C27H33FN6O4/c1-6-37-25(35)20-16-30-34-13-11-23(32-24(20)34)33-12-7-8-22(33)19-14-18(28)15-29-21(19)10-9-17(2)31-26(36)38-27(3,4)5/h9-11,13-17,22H,6-8,12H2,1-5H3,(H,31,36)/b10-9-/t17-,22?/m1/s1
InChIKeySPWZBMAWRUIOOP-GVJYJOKRSA-N
MW524.60 g/mol
LogP4.71
Rot. Bonds7

About ethyl 5-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 142589490) has the molecular formula C27H33FN6O4 and a molecular weight of 524.60 g/mol. Its IUPAC name is ethyl 5-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID142589490
Molecular FormulaC27H33FN6O4
Molecular Weight524.60 g/mol
Exact Mass524.25
IUPAC Nameethyl 5-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3/C=C\[C@@H](C)NC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C27H33FN6O4/c1-6-37-25(35)20-16-30-34-13-11-23(32-24(20)34)33-12-7-8-22(33)19-14-18(28)15-29-21(19)10-9-17(2)31-26(36)38-27(3,4)5/h9-11,13-17,22H,6-8,12H2,1-5H3,(H,31,36)/b10-9-/t17-,22?/m1/s1
InChIKeySPWZBMAWRUIOOP-GVJYJOKRSA-N
XLogP4.71
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-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-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 142589490) is ethyl 5-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3/C=C\[C@@H](C)NC(=O)OC(C)(C)C)nc12.
What is the InChIKey of ethyl 5-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is SPWZBMAWRUIOOP-GVJYJOKRSA-N. The full InChI is InChI=1S/C27H33FN6O4/c1-6-37-25(35)20-16-30-34-13-11-23(32-24(20)34)33-12-7-8-22(33)19-14-18(28)15-29-21(19)10-9-17(2)31-26(36)38-27(3,4)5/h9-11,13-17,22H,6-8,12H2,1-5H3,(H,31,36)/b10-9-/t17-,22?/m1/s1.
What are the key properties of ethyl 5-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 524.60 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-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 142589490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).