1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

C22H25FN6O3 — CID 118380902

IUPAC1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CC4CC3CO4)c2cn1)c1ccc(F)cc1
InChIInChI=1S/C22H25FN6O3/c1-22(2,31)19(12-3-5-13(23)6-4-12)26-21(30)25-18-8-17-16(9-24-18)20(28-27-17)29-10-15-7-14(29)11-32-15/h3-6,8-9,14-15,19,31H,7,10-11H2,1-2H3,(H,27,28)(H2,24,25,26,30)/t14?,15?,19-/m0/s1
InChIKeyQOYRUUJPDWCQOU-ZOJXTTQQSA-N
MW440.48 g/mol
LogP2.71
Rot. Bonds5

About 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 118380902) has the molecular formula C22H25FN6O3 and a molecular weight of 440.48 g/mol. Its IUPAC name is 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
PubChem CID118380902
Molecular FormulaC22H25FN6O3
Molecular Weight440.48 g/mol
Exact Mass440.20
IUPAC Name1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CC4CC3CO4)c2cn1)c1ccc(F)cc1
InChIInChI=1S/C22H25FN6O3/c1-22(2,31)19(12-3-5-13(23)6-4-12)26-21(30)25-18-8-17-16(9-24-18)20(28-27-17)29-10-15-7-14(29)11-32-15/h3-6,8-9,14-15,19,31H,7,10-11H2,1-2H3,(H,27,28)(H2,24,25,26,30)/t14?,15?,19-/m0/s1
InChIKeyQOYRUUJPDWCQOU-ZOJXTTQQSA-N
XLogP2.71
TPSA115.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The IUPAC name of 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 118380902) is 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-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-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The canonical SMILES for 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CC4CC3CO4)c2cn1)c1ccc(F)cc1.
What is the InChIKey of 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The InChIKey is QOYRUUJPDWCQOU-ZOJXTTQQSA-N. The full InChI is InChI=1S/C22H25FN6O3/c1-22(2,31)19(12-3-5-13(23)6-4-12)26-21(30)25-18-8-17-16(9-24-18)20(28-27-17)29-10-15-7-14(29)11-32-15/h3-6,8-9,14-15,19,31H,7,10-11H2,1-2H3,(H,27,28)(H2,24,25,26,30)/t14?,15?,19-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 440.48 g/mol, XLogP of 2.71, 5 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-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 118380902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).