1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

C21H23F2N5O4 — CID 118365218

IUPAC1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESO=C(Nc1cc2[nH]nc(OC3CCOCC3)c2cn1)N[C@H](COC(F)F)c1ccccc1
InChIInChI=1S/C21H23F2N5O4/c22-20(23)31-12-17(13-4-2-1-3-5-13)25-21(29)26-18-10-16-15(11-24-18)19(28-27-16)32-14-6-8-30-9-7-14/h1-5,10-11,14,17,20H,6-9,12H2,(H,27,28)(H2,24,25,26,29)/t17-/m1/s1
InChIKeyQSGMSKORHAPUKJ-QGZVFWFLSA-N
MW447.44 g/mol
LogP3.62
Rot. Bonds8

About 1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 118365218) has the molecular formula C21H23F2N5O4 and a molecular weight of 447.44 g/mol. Its IUPAC name is 1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
PubChem CID118365218
Molecular FormulaC21H23F2N5O4
Molecular Weight447.44 g/mol
Exact Mass447.17
IUPAC Name1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESO=C(Nc1cc2[nH]nc(OC3CCOCC3)c2cn1)N[C@H](COC(F)F)c1ccccc1
InChIInChI=1S/C21H23F2N5O4/c22-20(23)31-12-17(13-4-2-1-3-5-13)25-21(29)26-18-10-16-15(11-24-18)19(28-27-16)32-14-6-8-30-9-7-14/h1-5,10-11,14,17,20H,6-9,12H2,(H,27,28)(H2,24,25,26,29)/t17-/m1/s1
InChIKeyQSGMSKORHAPUKJ-QGZVFWFLSA-N
XLogP3.62
TPSA110.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The IUPAC name of 1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 118365218) is 1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.
What is the SMILES notation for 1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The canonical SMILES for 1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is O=C(Nc1cc2[nH]nc(OC3CCOCC3)c2cn1)N[C@H](COC(F)F)c1ccccc1.
What is the InChIKey of 1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The InChIKey is QSGMSKORHAPUKJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23F2N5O4/c22-20(23)31-12-17(13-4-2-1-3-5-13)25-21(29)26-18-10-16-15(11-24-18)19(28-27-16)32-14-6-8-30-9-7-14/h1-5,10-11,14,17,20H,6-9,12H2,(H,27,28)(H2,24,25,26,29)/t17-/m1/s1.
What are the key properties of 1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 447.44 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-(difluoromethoxy)-1-phenylethyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 118365218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).