5-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C25H29FN6O4 — CID 142589555

About 5-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 142589555) has the molecular formula C25H29FN6O4 and a molecular weight of 496.54 g/mol. Its IUPAC name is 5-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• PubChem CID: 142589555
• Molecular Formula: C25H29FN6O4
• Molecular Weight: 496.54 g/mol
• Exact Mass: 496.22
• IUPAC Name: 5-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• SMILES: C[C@H](/C=C\c1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)O)c2n1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H29FN6O4/c1-15(29-24(35)36-25(2,3)4)7-8-19-17(12-16(26)13-27-19)20-6-5-10-31(20)21-9-11-32-22(30-21)18(14-28-32)23(33)34/h7-9,11-15,20H,5-6,10H2,1-4H3,(H,29,35)(H,33,34)/b8-7-/t15-,20?/m1/s1
• InChIKey: VFKLIGSPUKZDOO-ABYMEMRVSA-N
• XLogP: 4.23
• TPSA: 121.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.54
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The IUPAC name of 5-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 142589555) is 5-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

What is the SMILES notation for 5-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The canonical SMILES for 5-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is C[C@H](/C=C\c1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)O)c2n1)NC(=O)OC(C)(C)C.

What is the InChIKey of 5-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The InChIKey is VFKLIGSPUKZDOO-ABYMEMRVSA-N. The full InChI is InChI=1S/C25H29FN6O4/c1-15(29-24(35)36-25(2,3)4)7-8-19-17(12-16(26)13-27-19)20-6-5-10-31(20)21-9-11-32-22(30-21)18(14-28-32)23(33)34/h7-9,11-15,20H,5-6,10H2,1-4H3,(H,29,35)(H,33,34)/b8-7-/t15-,20?/m1/s1.

What are the key properties of 5-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

5-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 496.54 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-fluoro-2-[(Z,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 142589555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).