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

C28H36FN7O4 — CID 146271260

IUPACethyl 5-[2-[2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3CCN(NC(=O)OC(C)(C)C)C3CC3)nc12
InChIInChI=1S/C28H36FN7O4/c1-5-39-26(37)21-17-31-36-14-11-24(32-25(21)36)34-12-6-7-23(34)20-15-18(29)16-30-22(20)10-13-35(19-8-9-19)33-27(38)40-28(2,3)4/h11,14-17,19,23H,5-10,12-13H2,1-4H3,(H,33,38)
InChIKeyXCXNZXLVVXMWAH-UHFFFAOYSA-N
MW553.64 g/mol
LogP4.23
Rot. Bonds9

About ethyl 5-[2-[2-[2-[cyclopropyl-[(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-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 146271260) has the molecular formula C28H36FN7O4 and a molecular weight of 553.64 g/mol. Its IUPAC name is ethyl 5-[2-[2-[2-[cyclopropyl-[(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-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID146271260
Molecular FormulaC28H36FN7O4
Molecular Weight553.64 g/mol
Exact Mass553.28
IUPAC Nameethyl 5-[2-[2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3CCN(NC(=O)OC(C)(C)C)C3CC3)nc12
InChIInChI=1S/C28H36FN7O4/c1-5-39-26(37)21-17-31-36-14-11-24(32-25(21)36)34-12-6-7-23(34)20-15-18(29)16-30-22(20)10-13-35(19-8-9-19)33-27(38)40-28(2,3)4/h11,14-17,19,23H,5-10,12-13H2,1-4H3,(H,33,38)
InChIKeyXCXNZXLVVXMWAH-UHFFFAOYSA-N
XLogP4.23
TPSA114.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 54.23
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-[cyclopropyl-[(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-[cyclopropyl-[(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-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 146271260) is ethyl 5-[2-[2-[2-[cyclopropyl-[(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-[cyclopropyl-[(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-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3CCN(NC(=O)OC(C)(C)C)C3CC3)nc12.
What is the InChIKey of ethyl 5-[2-[2-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is XCXNZXLVVXMWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN7O4/c1-5-39-26(37)21-17-31-36-14-11-24(32-25(21)36)34-12-6-7-23(34)20-15-18(29)16-30-22(20)10-13-35(19-8-9-19)33-27(38)40-28(2,3)4/h11,14-17,19,23H,5-10,12-13H2,1-4H3,(H,33,38).
What are the key properties of ethyl 5-[2-[2-[2-[cyclopropyl-[(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-[cyclopropyl-[(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 553.64 g/mol, XLogP of 4.23, 9 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-[cyclopropyl-[(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 146271260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).