5-[2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C28H32FN5O4 — CID 156884678

About 5-[2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 156884678) has the molecular formula C28H32FN5O4 and a molecular weight of 521.59 g/mol. Its IUPAC name is 5-[2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• PubChem CID: 156884678
• Molecular Formula: C28H32FN5O4
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.24
• IUPAC Name: 5-[2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NC1(CCc2ccc(F)cc2C2C3CC3CN2c2ccn3ncc(C(=O)O)c3n2)CC1
• InChI: InChI=1S/C28H32FN5O4/c1-27(2,3)38-26(37)32-28(9-10-28)8-6-16-4-5-18(29)13-20(16)23-19-12-17(19)15-33(23)22-7-11-34-24(31-22)21(14-30-34)25(35)36/h4-5,7,11,13-14,17,19,23H,6,8-10,12,15H2,1-3H3,(H,32,37)(H,35,36)
• InChIKey: RCXKLFLKWGKQST-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 109.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The IUPAC name of 5-[2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 156884678) is 5-[2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

What is the SMILES notation for 5-[2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The canonical SMILES for 5-[2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CC(C)(C)OC(=O)NC1(CCc2ccc(F)cc2C2C3CC3CN2c2ccn3ncc(C(=O)O)c3n2)CC1.

What is the InChIKey of 5-[2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The InChIKey is RCXKLFLKWGKQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O4/c1-27(2,3)38-26(37)32-28(9-10-28)8-6-16-4-5-18(29)13-20(16)23-19-12-17(19)15-33(23)22-7-11-34-24(31-22)21(14-30-34)25(35)36/h4-5,7,11,13-14,17,19,23H,6,8-10,12,15H2,1-3H3,(H,32,37)(H,35,36).

What are the key properties of 5-[2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

5-[2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 521.59 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-fluoro-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]ethyl]phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 156884678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).