1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(oxolan-3-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

C21H24FN5O4 — CID 118365258

About 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(oxolan-3-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(oxolan-3-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 118365258) has the molecular formula C21H24FN5O4 and a molecular weight of 429.45 g/mol. Its IUPAC name is 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(oxolan-3-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(oxolan-3-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
• PubChem CID: 118365258
• Molecular Formula: C21H24FN5O4
• Molecular Weight: 429.45 g/mol
• Exact Mass: 429.18
• IUPAC Name: 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(oxolan-3-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
• SMILES: CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(OC3CCOC3)c2cn1)c1ccc(F)cc1
• InChI: InChI=1S/C21H24FN5O4/c1-21(2,29)18(12-3-5-13(22)6-4-12)25-20(28)24-17-9-16-15(10-23-17)19(27-26-16)31-14-7-8-30-11-14/h3-6,9-10,14,18,29H,7-8,11H2,1-2H3,(H,26,27)(H2,23,24,25,28)/t14?,18-/m0/s1
• InChIKey: OQOYYWAUCYQTOB-IBYPIGCZSA-N
• XLogP: 2.90
• TPSA: 121.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.45
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(oxolan-3-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?

The IUPAC name of 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(oxolan-3-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 118365258) is 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(oxolan-3-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

What is the SMILES notation for 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(oxolan-3-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?

The canonical SMILES for 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(oxolan-3-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(OC3CCOC3)c2cn1)c1ccc(F)cc1.

What is the InChIKey of 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(oxolan-3-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?

The InChIKey is OQOYYWAUCYQTOB-IBYPIGCZSA-N. The full InChI is InChI=1S/C21H24FN5O4/c1-21(2,29)18(12-3-5-13(22)6-4-12)25-20(28)24-17-9-16-15(10-23-17)19(27-26-16)31-14-7-8-30-11-14/h3-6,9-10,14,18,29H,7-8,11H2,1-2H3,(H,26,27)(H2,23,24,25,28)/t14?,18-/m0/s1.

What are the key properties of 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(oxolan-3-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?

1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(oxolan-3-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 429.45 g/mol, XLogP of 2.90, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(oxolan-3-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 118365258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).