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

C27H35FN6O4 — CID 155379725

IUPACethyl 5-[1-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(C3CCCN3c3cc(F)cnc3CC[C@@H](C)NC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C27H35FN6O4/c1-6-37-25(35)19-16-30-34-13-11-21(32-24(19)34)22-8-7-12-33(22)23-14-18(28)15-29-20(23)10-9-17(2)31-26(36)38-27(3,4)5/h11,13-17,22H,6-10,12H2,1-5H3,(H,31,36)/t17-,22?/m1/s1
InChIKeySOMWJDIAPVUTPQ-PLEWWHCXSA-N
MW526.61 g/mol
LogP4.63
Rot. Bonds8

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

ethyl 5-[1-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 155379725) has the molecular formula C27H35FN6O4 and a molecular weight of 526.61 g/mol. Its IUPAC name is ethyl 5-[1-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID155379725
Molecular FormulaC27H35FN6O4
Molecular Weight526.61 g/mol
Exact Mass526.27
IUPAC Nameethyl 5-[1-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(C3CCCN3c3cc(F)cnc3CC[C@@H](C)NC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C27H35FN6O4/c1-6-37-25(35)19-16-30-34-13-11-21(32-24(19)34)22-8-7-12-33(22)23-14-18(28)15-29-20(23)10-9-17(2)31-26(36)38-27(3,4)5/h11,13-17,22H,6-10,12H2,1-5H3,(H,31,36)/t17-,22?/m1/s1
InChIKeySOMWJDIAPVUTPQ-PLEWWHCXSA-N
XLogP4.63
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[1-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-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-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[1-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 155379725) is ethyl 5-[1-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[1-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[1-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(C3CCCN3c3cc(F)cnc3CC[C@@H](C)NC(=O)OC(C)(C)C)nc12.
What is the InChIKey of ethyl 5-[1-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is SOMWJDIAPVUTPQ-PLEWWHCXSA-N. The full InChI is InChI=1S/C27H35FN6O4/c1-6-37-25(35)19-16-30-34-13-11-21(32-24(19)34)22-8-7-12-33(22)23-14-18(28)15-29-20(23)10-9-17(2)31-26(36)38-27(3,4)5/h11,13-17,22H,6-10,12H2,1-5H3,(H,31,36)/t17-,22?/m1/s1.
What are the key properties of ethyl 5-[1-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[1-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 526.61 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 155379725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).