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

C27H35FN6O4 — CID 67471116

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

methyl 5-[(2R)-2-[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 67471116) has the molecular formula C27H35FN6O4 and a molecular weight of 526.61 g/mol. Its IUPAC name is methyl 5-[(2R)-2-[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(2R)-2-[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 67471116
• Molecular Formula: C27H35FN6O4
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.27
• IUPAC Name: methyl 5-[(2R)-2-[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: COC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3CCC(C)(C)NC(=O)OC(C)(C)C)nc12
• InChI: InChI=1S/C27H35FN6O4/c1-26(2,3)38-25(36)32-27(4,5)11-9-20-18(14-17(28)15-29-20)21-8-7-12-33(21)22-10-13-34-23(31-22)19(16-30-34)24(35)37-6/h10,13-16,21H,7-9,11-12H2,1-6H3,(H,32,36)/t21-/m1/s1
• InChIKey: ZFLXNLUQJGUDCC-OAQYLSRUSA-N
• XLogP: 4.63
• TPSA: 110.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R)-2-[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of methyl 5-[(2R)-2-[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 67471116) is methyl 5-[(2R)-2-[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for methyl 5-[(2R)-2-[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for methyl 5-[(2R)-2-[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is COC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3CCC(C)(C)NC(=O)OC(C)(C)C)nc12.

What is the InChIKey of methyl 5-[(2R)-2-[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is ZFLXNLUQJGUDCC-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H35FN6O4/c1-26(2,3)38-25(36)32-27(4,5)11-9-20-18(14-17(28)15-29-20)21-8-7-12-33(21)22-10-13-34-23(31-22)19(16-30-34)24(35)37-6/h10,13-16,21H,7-9,11-12H2,1-6H3,(H,32,36)/t21-/m1/s1.

What are the key properties of methyl 5-[(2R)-2-[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

methyl 5-[(2R)-2-[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 526.61 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(2R)-2-[5-fluoro-2-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 67471116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).