1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea

C23H21F2N5O2 — CID 121416727

IUPAC1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCC(C)(O)[C@@H](NC(=O)Nc1cc2cnn(-c3ccc(F)cc3)c2cn1)c1ccc(F)cc1
InChIInChI=1S/C23H21F2N5O2/c1-23(2,32)21(14-3-5-16(24)6-4-14)29-22(31)28-20-11-15-12-27-30(19(15)13-26-20)18-9-7-17(25)8-10-18/h3-13,21,32H,1-2H3,(H2,26,28,29,31)/t21-/m0/s1
InChIKeySRHJAEKGHXCUTC-NRFANRHFSA-N
MW437.45 g/mol
LogP4.33
Rot. Bonds5

About 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea

1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea (PubChem CID 121416727) has the molecular formula C23H21F2N5O2 and a molecular weight of 437.45 g/mol. Its IUPAC name is 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea
PubChem CID121416727
Molecular FormulaC23H21F2N5O2
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC Name1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCC(C)(O)[C@@H](NC(=O)Nc1cc2cnn(-c3ccc(F)cc3)c2cn1)c1ccc(F)cc1
InChIInChI=1S/C23H21F2N5O2/c1-23(2,32)21(14-3-5-16(24)6-4-14)29-22(31)28-20-11-15-12-27-30(19(15)13-26-20)18-9-7-17(25)8-10-18/h3-13,21,32H,1-2H3,(H2,26,28,29,31)/t21-/m0/s1
InChIKeySRHJAEKGHXCUTC-NRFANRHFSA-N
XLogP4.33
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The IUPAC name of 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea (CID 121416727) is 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea.
What is the SMILES notation for 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The canonical SMILES for 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea is CC(C)(O)[C@@H](NC(=O)Nc1cc2cnn(-c3ccc(F)cc3)c2cn1)c1ccc(F)cc1.
What is the InChIKey of 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The InChIKey is SRHJAEKGHXCUTC-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21F2N5O2/c1-23(2,32)21(14-3-5-16(24)6-4-14)29-22(31)28-20-11-15-12-27-30(19(15)13-26-20)18-9-7-17(25)8-10-18/h3-13,21,32H,1-2H3,(H2,26,28,29,31)/t21-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea has a molecular weight of 437.45 g/mol, XLogP of 4.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]urea is sourced from PubChem (CID 121416727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).