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

C27H33FN6O5 — CID 155675996

IUPACethyl 5-[1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3CCC4CC43c3cc(F)cnc3OC[C@@H](C)NC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C27H33FN6O5/c1-6-37-24(35)19-14-30-34-10-8-21(32-22(19)34)33-9-7-17-12-27(17,33)20-11-18(28)13-29-23(20)38-15-16(2)31-25(36)39-26(3,4)5/h8,10-11,13-14,16-17H,6-7,9,12,15H2,1-5H3,(H,31,36)/t16-,17?,27?/m1/s1
InChIKeyMQIDHWIFYYZMRB-KYINXJNPSA-N
MW540.60 g/mol
LogP3.86
Rot. Bonds8

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

ethyl 5-[1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 155675996) has the molecular formula C27H33FN6O5 and a molecular weight of 540.60 g/mol. Its IUPAC name is ethyl 5-[1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID155675996
Molecular FormulaC27H33FN6O5
Molecular Weight540.60 g/mol
Exact Mass540.25
IUPAC Nameethyl 5-[1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3CCC4CC43c3cc(F)cnc3OC[C@@H](C)NC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C27H33FN6O5/c1-6-37-24(35)19-14-30-34-10-8-21(32-22(19)34)33-9-7-17-12-27(17,33)20-11-18(28)13-29-23(20)38-15-16(2)31-25(36)39-26(3,4)5/h8,10-11,13-14,16-17H,6-7,9,12,15H2,1-5H3,(H,31,36)/t16-,17?,27?/m1/s1
InChIKeyMQIDHWIFYYZMRB-KYINXJNPSA-N
XLogP3.86
TPSA120.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-[1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-2-azabicyclo[3.1.0]hexan-2-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-[1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 155675996) is ethyl 5-[1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N3CCC4CC43c3cc(F)cnc3OC[C@@H](C)NC(=O)OC(C)(C)C)nc12.
What is the InChIKey of ethyl 5-[1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is MQIDHWIFYYZMRB-KYINXJNPSA-N. The full InChI is InChI=1S/C27H33FN6O5/c1-6-37-24(35)19-14-30-34-10-8-21(32-22(19)34)33-9-7-17-12-27(17,33)20-11-18(28)13-29-23(20)38-15-16(2)31-25(36)39-26(3,4)5/h8,10-11,13-14,16-17H,6-7,9,12,15H2,1-5H3,(H,31,36)/t16-,17?,27?/m1/s1.
What are the key properties of ethyl 5-[1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 540.60 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 155675996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).