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

C27H33FN6O4 — CID 142589479

IUPACethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-en-2-yl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESC=C(c1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)OCC)c2n1)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H33FN6O4/c1-7-37-25(35)20-15-30-34-12-10-22(32-24(20)34)33-11-8-9-21(33)19-13-18(28)14-29-23(19)16(2)17(3)31-26(36)38-27(4,5)6/h10,12-15,17,21H,2,7-9,11H2,1,3-6H3,(H,31,36)/t17-,21?/m1/s1
InChIKeyXVSIKBLFRHJYSH-OQHSHRKDSA-N
MW524.60 g/mol
LogP4.71
Rot. Bonds7

About ethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-en-2-yl]-3-pyridinyl]pyrrolidin-1-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]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 142589479) has the molecular formula C27H33FN6O4 and a molecular weight of 524.60 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]pyrrolidin-1-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]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID142589479
Molecular FormulaC27H33FN6O4
Molecular Weight524.60 g/mol
Exact Mass524.25
IUPAC Nameethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-en-2-yl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESC=C(c1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)OCC)c2n1)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H33FN6O4/c1-7-37-25(35)20-15-30-34-12-10-22(32-24(20)34)33-11-8-9-21(33)19-13-18(28)14-29-23(19)16(2)17(3)31-26(36)38-27(4,5)6/h10,12-15,17,21H,2,7-9,11H2,1,3-6H3,(H,31,36)/t17-,21?/m1/s1
InChIKeyXVSIKBLFRHJYSH-OQHSHRKDSA-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

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]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]pyrrolidin-1-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]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 142589479) is ethyl 5-[2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-en-2-yl]-3-pyridinyl]pyrrolidin-1-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]pyrrolidin-1-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]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is C=C(c1ncc(F)cc1C1CCCN1c1ccn2ncc(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]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is XVSIKBLFRHJYSH-OQHSHRKDSA-N. The full InChI is InChI=1S/C27H33FN6O4/c1-7-37-25(35)20-15-30-34-12-10-22(32-24(20)34)33-11-8-9-21(33)19-13-18(28)14-29-23(19)16(2)17(3)31-26(36)38-27(4,5)6/h10,12-15,17,21H,2,7-9,11H2,1,3-6H3,(H,31,36)/t17-,21?/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]pyrrolidin-1-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]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-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-en-2-yl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 142589479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).