tert-butyl N-[3-[(2-fluorocyclopropyl)carbamoyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C26H26F2N8O4 — CID 137449298

About tert-butyl N-[3-[(2-fluorocyclopropyl)carbamoyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

tert-butyl N-[3-[(2-fluorocyclopropyl)carbamoyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 137449298) has the molecular formula C26H26F2N8O4 and a molecular weight of 552.54 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-fluorocyclopropyl)carbamoyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(2-fluorocyclopropyl)carbamoyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
• PubChem CID: 137449298
• Molecular Formula: C26H26F2N8O4
• Molecular Weight: 552.54 g/mol
• Exact Mass: 552.20
• IUPAC Name: tert-butyl N-[3-[(2-fluorocyclopropyl)carbamoyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)c1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)NC3CC3F)cnn12
• InChI: InChI=1S/C26H26F2N8O4/c1-26(2,3)40-25(39)34(4)20-12-19(33-21-14(13-30-36(20)21)23(37)32-18-11-16(18)28)31-17-8-6-10-35(24(17)38)22-15(27)7-5-9-29-22/h5-10,12-13,16,18H,11H2,1-4H3,(H,31,33)(H,32,37)
• InChIKey: VBGNJCVDMZOIGP-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 135.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.54
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-fluorocyclopropyl)carbamoyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[3-[(2-fluorocyclopropyl)carbamoyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 137449298) is tert-butyl N-[3-[(2-fluorocyclopropyl)carbamoyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[3-[(2-fluorocyclopropyl)carbamoyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[3-[(2-fluorocyclopropyl)carbamoyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)NC3CC3F)cnn12.

What is the InChIKey of tert-butyl N-[3-[(2-fluorocyclopropyl)carbamoyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The InChIKey is VBGNJCVDMZOIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N8O4/c1-26(2,3)40-25(39)34(4)20-12-19(33-21-14(13-30-36(20)21)23(37)32-18-11-16(18)28)31-17-8-6-10-35(24(17)38)22-15(27)7-5-9-29-22/h5-10,12-13,16,18H,11H2,1-4H3,(H,31,33)(H,32,37).

What are the key properties of tert-butyl N-[3-[(2-fluorocyclopropyl)carbamoyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

tert-butyl N-[3-[(2-fluorocyclopropyl)carbamoyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 552.54 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(2-fluorocyclopropyl)carbamoyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 137449298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).