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

C28H33FN6O4 — CID 142589560

IUPACethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-en-2-yl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESC=C(c1ncc(F)cc1C1C2CC2CN1c1ccn2ncc(C(=O)OCC)c2n1)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H33FN6O4/c1-7-38-26(36)21-13-31-35-9-8-22(33-25(21)35)34-14-17-10-19(17)24(34)20-11-18(29)12-30-23(20)15(2)16(3)32-27(37)39-28(4,5)6/h8-9,11-13,16-17,19,24H,2,7,10,14H2,1,3-6H3,(H,32,37)/t16-,17?,19?,24?/m1/s1
InChIKeyKLTYTXMHSVFGHH-LASBLMQDSA-N
MW536.61 g/mol
LogP4.56
Rot. Bonds7

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

ethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-en-2-yl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 142589560) has the molecular formula C28H33FN6O4 and a molecular weight of 536.61 g/mol. Its IUPAC name is ethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-en-2-yl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-en-2-yl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID142589560
Molecular FormulaC28H33FN6O4
Molecular Weight536.61 g/mol
Exact Mass536.25
IUPAC Nameethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-en-2-yl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESC=C(c1ncc(F)cc1C1C2CC2CN1c1ccn2ncc(C(=O)OCC)c2n1)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H33FN6O4/c1-7-38-26(36)21-13-31-35-9-8-22(33-25(21)35)34-14-17-10-19(17)24(34)20-11-18(29)12-30-23(20)15(2)16(3)32-27(37)39-28(4,5)6/h8-9,11-13,16-17,19,24H,2,7,10,14H2,1,3-6H3,(H,32,37)/t16-,17?,19?,24?/m1/s1
InChIKeyKLTYTXMHSVFGHH-LASBLMQDSA-N
XLogP4.56
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze ethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-en-2-yl]-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-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-en-2-yl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-en-2-yl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 142589560) is ethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-en-2-yl]-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-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-en-2-yl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-en-2-yl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is C=C(c1ncc(F)cc1C1C2CC2CN1c1ccn2ncc(C(=O)OCC)c2n1)[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-en-2-yl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is KLTYTXMHSVFGHH-LASBLMQDSA-N. The full InChI is InChI=1S/C28H33FN6O4/c1-7-38-26(36)21-13-31-35-9-8-22(33-25(21)35)34-14-17-10-19(17)24(34)20-11-18(29)12-30-23(20)15(2)16(3)32-27(37)39-28(4,5)6/h8-9,11-13,16-17,19,24H,2,7,10,14H2,1,3-6H3,(H,32,37)/t16-,17?,19?,24?/m1/s1.
What are the key properties of ethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-en-2-yl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-en-2-yl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 536.61 g/mol, XLogP of 4.56, 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-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-en-2-yl]-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 142589560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).