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

C29H40FN7O4 — CID 146271266

IUPACethyl 5-[2-[2-[2-[butyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCCCN(CCc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)OCC)c2n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H40FN7O4/c1-6-8-13-35(34-28(39)41-29(3,4)5)15-11-23-21(17-20(30)18-31-23)24-10-9-14-36(24)25-12-16-37-26(33-25)22(19-32-37)27(38)40-7-2/h12,16-19,24H,6-11,13-15H2,1-5H3,(H,34,39)
InChIKeyWOTSBMNQZWIWGD-UHFFFAOYSA-N
MW569.68 g/mol
LogP4.87
Rot. Bonds11

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

ethyl 5-[2-[2-[2-[butyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 146271266) has the molecular formula C29H40FN7O4 and a molecular weight of 569.68 g/mol. Its IUPAC name is ethyl 5-[2-[2-[2-[butyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[2-[2-[butyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID146271266
Molecular FormulaC29H40FN7O4
Molecular Weight569.68 g/mol
Exact Mass569.31
IUPAC Nameethyl 5-[2-[2-[2-[butyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCCCN(CCc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)OCC)c2n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H40FN7O4/c1-6-8-13-35(34-28(39)41-29(3,4)5)15-11-23-21(17-20(30)18-31-23)24-10-9-14-36(24)25-12-16-37-26(33-25)22(19-32-37)27(38)40-7-2/h12,16-19,24H,6-11,13-15H2,1-5H3,(H,34,39)
InChIKeyWOTSBMNQZWIWGD-UHFFFAOYSA-N
XLogP4.87
TPSA114.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.68
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 5-[2-[2-[2-[butyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-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-[2-[2-[butyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[2-[2-[2-[butyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 146271266) is ethyl 5-[2-[2-[2-[butyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[2-[2-[butyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[2-[2-[butyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCCCN(CCc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)OCC)c2n1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 5-[2-[2-[2-[butyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is WOTSBMNQZWIWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN7O4/c1-6-8-13-35(34-28(39)41-29(3,4)5)15-11-23-21(17-20(30)18-31-23)24-10-9-14-36(24)25-12-16-37-26(33-25)22(19-32-37)27(38)40-7-2/h12,16-19,24H,6-11,13-15H2,1-5H3,(H,34,39).
What are the key properties of ethyl 5-[2-[2-[2-[butyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[2-[2-[2-[butyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 569.68 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[2-[2-[butyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 146271266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).