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

C24H23F2N5O3 — CID 118184011

IUPAC1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(F)cc3)c2c(CO)n1)c1ccc(F)cc1
InChIInChI=1S/C24H23F2N5O3/c1-24(2,34)22(14-5-9-16(26)10-6-14)29-23(33)28-19-11-17-20(18(12-32)27-19)21(31-30-17)13-3-7-15(25)8-4-13/h3-11,22,32,34H,12H2,1-2H3,(H,30,31)(H2,27,28,29,33)/t22-/m0/s1
InChIKeyZOLAYZIICSTNSA-QFIPXVFZSA-N
MW467.48 g/mol
LogP4.03
Rot. Bonds6

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

1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 118184011) has the molecular formula C24H23F2N5O3 and a molecular weight of 467.48 g/mol. Its IUPAC name is 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
PubChem CID118184011
Molecular FormulaC24H23F2N5O3
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC Name1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(F)cc3)c2c(CO)n1)c1ccc(F)cc1
InChIInChI=1S/C24H23F2N5O3/c1-24(2,34)22(14-5-9-16(26)10-6-14)29-23(33)28-19-11-17-20(18(12-32)27-19)21(31-30-17)13-3-7-15(25)8-4-13/h3-11,22,32,34H,12H2,1-2H3,(H,30,31)(H2,27,28,29,33)/t22-/m0/s1
InChIKeyZOLAYZIICSTNSA-QFIPXVFZSA-N
XLogP4.03
TPSA123.16 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 54.03
H-Bond Donors ≤ 55
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-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The IUPAC name of 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 118184011) is 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-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-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The canonical SMILES for 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(F)cc3)c2c(CO)n1)c1ccc(F)cc1.
What is the InChIKey of 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The InChIKey is ZOLAYZIICSTNSA-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H23F2N5O3/c1-24(2,34)22(14-5-9-16(26)10-6-14)29-23(33)28-19-11-17-20(18(12-32)27-19)21(31-30-17)13-3-7-15(25)8-4-13/h3-11,22,32,34H,12H2,1-2H3,(H,30,31)(H2,27,28,29,33)/t22-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 467.48 g/mol, XLogP of 4.03, 6 rotatable bonds, 5 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-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 118184011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).