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1-[(3S,4S)-3-fluoro-1-[3-(oxetan-3-yloxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

C23H25F4N7O4 — CID 170789026

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[(3S,4S)-3-fluoro-1-[3-(oxetan-3-yloxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)[C@H]1CCN(c2cnc3[nH]nc(OC4COC4)c3c2)C[C@@H]1F
InChIInChI=1S/C23H25F4N7O4/c1-32-8-12(23(25,26)27)5-17(21(32)35)29-22(36)33(2)18-3-4-34(9-16(18)24)13-6-15-19(28-7-13)30-31-20(15)38-14-10-37-11-14/h5-8,14,16,18H,3-4,9-11H2,1-2H3,(H,29,36)(H,28,30,31)/t16-,18-/m0/s1
InChIKeyCPUSMTBNCLDQFV-WMZOPIPTSA-N
MW539.49 g/mol
LogP2.53
Rot. Bonds5

About 1-[(3S,4S)-3-fluoro-1-[3-(oxetan-3-yloxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

1-[(3S,4S)-3-fluoro-1-[3-(oxetan-3-yloxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 170789026) has the molecular formula C23H25F4N7O4 and a molecular weight of 539.49 g/mol. Its IUPAC name is 1-[(3S,4S)-3-fluoro-1-[3-(oxetan-3-yloxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[(3S,4S)-3-fluoro-1-[3-(oxetan-3-yloxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID170789026
Molecular FormulaC23H25F4N7O4
Molecular Weight539.49 g/mol
Exact Mass539.19
IUPAC Name1-[(3S,4S)-3-fluoro-1-[3-(oxetan-3-yloxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)[C@H]1CCN(c2cnc3[nH]nc(OC4COC4)c3c2)C[C@@H]1F
InChIInChI=1S/C23H25F4N7O4/c1-32-8-12(23(25,26)27)5-17(21(32)35)29-22(36)33(2)18-3-4-34(9-16(18)24)13-6-15-19(28-7-13)30-31-20(15)38-14-10-37-11-14/h5-8,14,16,18H,3-4,9-11H2,1-2H3,(H,29,36)(H,28,30,31)/t16-,18-/m0/s1
InChIKeyCPUSMTBNCLDQFV-WMZOPIPTSA-N
XLogP2.53
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.49
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(3S,4S)-3-fluoro-1-[3-(oxetan-3-yloxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-fluoro-1-[3-(oxetan-3-yloxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[(3S,4S)-3-fluoro-1-[3-(oxetan-3-yloxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (CID 170789026) is 1-[(3S,4S)-3-fluoro-1-[3-(oxetan-3-yloxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[(3S,4S)-3-fluoro-1-[3-(oxetan-3-yloxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[(3S,4S)-3-fluoro-1-[3-(oxetan-3-yloxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is CN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)[C@H]1CCN(c2cnc3[nH]nc(OC4COC4)c3c2)C[C@@H]1F.
What is the InChIKey of 1-[(3S,4S)-3-fluoro-1-[3-(oxetan-3-yloxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is CPUSMTBNCLDQFV-WMZOPIPTSA-N. The full InChI is InChI=1S/C23H25F4N7O4/c1-32-8-12(23(25,26)27)5-17(21(32)35)29-22(36)33(2)18-3-4-34(9-16(18)24)13-6-15-19(28-7-13)30-31-20(15)38-14-10-37-11-14/h5-8,14,16,18H,3-4,9-11H2,1-2H3,(H,29,36)(H,28,30,31)/t16-,18-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-fluoro-1-[3-(oxetan-3-yloxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[(3S,4S)-3-fluoro-1-[3-(oxetan-3-yloxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 539.49 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-fluoro-1-[3-(oxetan-3-yloxy)-1H-pyrazolo[5,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 170789026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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