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

C24H30FN5O4 — CID 118365121

IUPAC1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea
SMILESCC1CC(Oc2n[nH]c3cc(NC(=O)N[C@@H](c4ccc(F)cc4)C(C)(C)O)ncc23)CC(C)O1
InChIInChI=1S/C24H30FN5O4/c1-13-9-17(10-14(2)33-13)34-22-18-12-26-20(11-19(18)29-30-22)27-23(31)28-21(24(3,4)32)15-5-7-16(25)8-6-15/h5-8,11-14,17,21,32H,9-10H2,1-4H3,(H,29,30)(H2,26,27,28,31)/t13?,14?,17?,21-/m0/s1
InChIKeyAXOONQTUUAMRMM-YVWSNHADSA-N
MW471.53 g/mol
LogP4.07
Rot. Bonds6

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

1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea (PubChem CID 118365121) has the molecular formula C24H30FN5O4 and a molecular weight of 471.53 g/mol. Its IUPAC name is 1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea.

Molecular Properties

Compound Name1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea
PubChem CID118365121
Molecular FormulaC24H30FN5O4
Molecular Weight471.53 g/mol
Exact Mass471.23
IUPAC Name1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea
SMILESCC1CC(Oc2n[nH]c3cc(NC(=O)N[C@@H](c4ccc(F)cc4)C(C)(C)O)ncc23)CC(C)O1
InChIInChI=1S/C24H30FN5O4/c1-13-9-17(10-14(2)33-13)34-22-18-12-26-20(11-19(18)29-30-22)27-23(31)28-21(24(3,4)32)15-5-7-16(25)8-6-15/h5-8,11-14,17,21,32H,9-10H2,1-4H3,(H,29,30)(H2,26,27,28,31)/t13?,14?,17?,21-/m0/s1
InChIKeyAXOONQTUUAMRMM-YVWSNHADSA-N
XLogP4.07
TPSA121.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea?
The IUPAC name of 1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea (CID 118365121) is 1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea.
What is the SMILES notation for 1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea?
The canonical SMILES for 1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea is CC1CC(Oc2n[nH]c3cc(NC(=O)N[C@@H](c4ccc(F)cc4)C(C)(C)O)ncc23)CC(C)O1.
What is the InChIKey of 1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea?
The InChIKey is AXOONQTUUAMRMM-YVWSNHADSA-N. The full InChI is InChI=1S/C24H30FN5O4/c1-13-9-17(10-14(2)33-13)34-22-18-12-26-20(11-19(18)29-30-22)27-23(31)28-21(24(3,4)32)15-5-7-16(25)8-6-15/h5-8,11-14,17,21,32H,9-10H2,1-4H3,(H,29,30)(H2,26,27,28,31)/t13?,14?,17?,21-/m0/s1.
What are the key properties of 1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea?
1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea has a molecular weight of 471.53 g/mol, XLogP of 4.07, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethyloxan-4-yl)oxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]urea is sourced from PubChem (CID 118365121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).