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

C24H30FN7O4 — CID 146271198

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

5-[2-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 146271198) has the molecular formula C24H30FN7O4 and a molecular weight of 499.55 g/mol. Its IUPAC name is 5-[2-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• PubChem CID: 146271198
• Molecular Formula: C24H30FN7O4
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.23
• IUPAC Name: 5-[2-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• SMILES: CN(CCc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)O)c2n1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H30FN7O4/c1-24(2,3)36-23(35)29-30(4)10-7-18-16(12-15(25)13-26-18)19-6-5-9-31(19)20-8-11-32-21(28-20)17(14-27-32)22(33)34/h8,11-14,19H,5-7,9-10H2,1-4H3,(H,29,35)(H,33,34)
• InChIKey: WUTRERIQPCOWTH-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 125.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[2-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 146271198) is 5-[2-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

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

The canonical SMILES for 5-[2-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CN(CCc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)O)c2n1)NC(=O)OC(C)(C)C.

What is the InChIKey of 5-[2-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The InChIKey is WUTRERIQPCOWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN7O4/c1-24(2,3)36-23(35)29-30(4)10-7-18-16(12-15(25)13-26-18)19-6-5-9-31(19)20-8-11-32-21(28-20)17(14-27-32)22(33)34/h8,11-14,19H,5-7,9-10H2,1-4H3,(H,29,35)(H,33,34).

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

5-[2-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 499.55 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 146271198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).