1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea

C22H26F2N6O2 — CID 118380776

IUPAC1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea
SMILESCC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCC(F)(F)CC3)c2cn1)c1ccccc1
InChIInChI=1S/C22H26F2N6O2/c1-21(2,32)18(14-6-4-3-5-7-14)27-20(31)26-17-12-16-15(13-25-17)19(29-28-16)30-10-8-22(23,24)9-11-30/h3-7,12-13,18,32H,8-11H2,1-2H3,(H,28,29)(H2,25,26,27,31)/t18-/m0/s1
InChIKeyOIYBGBXGEOKZQT-SFHVURJKSA-N
MW444.49 g/mol
LogP3.83
Rot. Bonds5

About 1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea

1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea (PubChem CID 118380776) has the molecular formula C22H26F2N6O2 and a molecular weight of 444.49 g/mol. Its IUPAC name is 1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea.

Molecular Properties

Compound Name1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea
PubChem CID118380776
Molecular FormulaC22H26F2N6O2
Molecular Weight444.49 g/mol
Exact Mass444.21
IUPAC Name1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea
SMILESCC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCC(F)(F)CC3)c2cn1)c1ccccc1
InChIInChI=1S/C22H26F2N6O2/c1-21(2,32)18(14-6-4-3-5-7-14)27-20(31)26-17-12-16-15(13-25-17)19(29-28-16)30-10-8-22(23,24)9-11-30/h3-7,12-13,18,32H,8-11H2,1-2H3,(H,28,29)(H2,25,26,27,31)/t18-/m0/s1
InChIKeyOIYBGBXGEOKZQT-SFHVURJKSA-N
XLogP3.83
TPSA106.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea?
The IUPAC name of 1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea (CID 118380776) is 1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea.
What is the SMILES notation for 1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea?
The canonical SMILES for 1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea is CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCC(F)(F)CC3)c2cn1)c1ccccc1.
What is the InChIKey of 1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea?
The InChIKey is OIYBGBXGEOKZQT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26F2N6O2/c1-21(2,32)18(14-6-4-3-5-7-14)27-20(31)26-17-12-16-15(13-25-17)19(29-28-16)30-10-8-22(23,24)9-11-30/h3-7,12-13,18,32H,8-11H2,1-2H3,(H,28,29)(H2,25,26,27,31)/t18-/m0/s1.
What are the key properties of 1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea?
1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea has a molecular weight of 444.49 g/mol, XLogP of 3.83, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea is sourced from PubChem (CID 118380776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).