1-[2-(difluoromethyl)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea

C17H15F3N8O2 — CID 168993805

About 1-[2-(difluoromethyl)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea

1-[2-(difluoromethyl)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea (PubChem CID 168993805) has the molecular formula C17H15F3N8O2 and a molecular weight of 420.36 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea.

Molecular Properties

• Compound Name: 1-[2-(difluoromethyl)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
• PubChem CID: 168993805
• Molecular Formula: C17H15F3N8O2
• Molecular Weight: 420.36 g/mol
• Exact Mass: 420.13
• IUPAC Name: 1-[2-(difluoromethyl)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
• SMILES: CO[C@@H](C)c1c(NC(=O)Nc2cc(F)c3ncnn3c2)cnc2cc(C(F)F)nn12
• InChI: InChI=1S/C17H15F3N8O2/c1-8(30-2)14-12(5-21-13-4-11(15(19)20)26-28(13)14)25-17(29)24-9-3-10(18)16-22-7-23-27(16)6-9/h3-8,15H,1-2H3,(H2,24,25,29)/t8-/m0/s1
• InChIKey: UHDCOXINCXWSNA-QMMMGPOBSA-N
• XLogP: 3.20
• TPSA: 110.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.36
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea?

The IUPAC name of 1-[2-(difluoromethyl)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea (CID 168993805) is 1-[2-(difluoromethyl)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea.

What is the SMILES notation for 1-[2-(difluoromethyl)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea?

The canonical SMILES for 1-[2-(difluoromethyl)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea is CO[C@@H](C)c1c(NC(=O)Nc2cc(F)c3ncnn3c2)cnc2cc(C(F)F)nn12.

What is the InChIKey of 1-[2-(difluoromethyl)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea?

The InChIKey is UHDCOXINCXWSNA-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H15F3N8O2/c1-8(30-2)14-12(5-21-13-4-11(15(19)20)26-28(13)14)25-17(29)24-9-3-10(18)16-22-7-23-27(16)6-9/h3-8,15H,1-2H3,(H2,24,25,29)/t8-/m0/s1.

What are the key properties of 1-[2-(difluoromethyl)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea?

1-[2-(difluoromethyl)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea has a molecular weight of 420.36 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(difluoromethyl)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea is sourced from PubChem (CID 168993805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).