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

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

1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-(2-methoxyethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 118365184) has the molecular formula C21H26FN5O5 and a molecular weight of 447.47 g/mol. Its IUPAC name is 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-(2-methoxyethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

Compound Name	1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-(2-methoxyethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
PubChem CID	118365184
Molecular Formula	C21H26FN5O5
Molecular Weight	447.47 g/mol
Exact Mass	447.19
IUPAC Name	1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-(2-methoxyethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILES	COCCOc1n[nH]c2cc(NC(=O)N[C@@H](c3ccc(F)cc3)C(C)(C)O)nc(CO)c12
InChI	InChI=1S/C21H26FN5O5/c1-21(2,30)18(12-4-6-13(22)7-5-12)25-20(29)24-16-10-14-17(15(11-28)23-16)19(27-26-14)32-9-8-31-3/h4-7,10,18,28,30H,8-9,11H2,1-3H3,(H,26,27)(H2,23,24,25,29)/t18-/m0/s1
InChIKey	MKKRXKDVHUEMCD-SFHVURJKSA-N
XLogP	2.25
TPSA	141.62 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.47
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-(2-methoxyethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 118365184) is 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-(2-methoxyethoxy)-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-[4-(hydroxymethyl)-3-(2-methoxyethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?

The canonical SMILES for 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-(2-methoxyethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is COCCOc1n[nH]c2cc(NC(=O)N[C@@H](c3ccc(F)cc3)C(C)(C)O)nc(CO)c12.

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

The InChIKey is MKKRXKDVHUEMCD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26FN5O5/c1-21(2,30)18(12-4-6-13(22)7-5-12)25-20(29)24-16-10-14-17(15(11-28)23-16)19(27-26-14)32-9-8-31-3/h4-7,10,18,28,30H,8-9,11H2,1-3H3,(H,26,27)(H2,23,24,25,29)/t18-/m0/s1.

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

1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-(2-methoxyethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 447.47 g/mol, XLogP of 2.25, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-(2-methoxyethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 118365184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).