1-[(4R)-3,3-difluoro-1-[3-(1-methylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

C26H31F5N8O2 — CID 171424053

IUPAC1-[(4R)-3,3-difluoro-1-[3-(1-methylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCN1CCC(c2[nH]nc3ncc(N4CC[C@@H](N(C)C(=O)Nc5cc(C(F)(F)F)cn(C)c5=O)C(F)(F)C4)cc23)CC1
InChIInChI=1S/C26H31F5N8O2/c1-36-7-4-15(5-8-36)21-18-11-17(12-32-22(18)35-34-21)39-9-6-20(25(27,28)14-39)38(3)24(41)33-19-10-16(26(29,30)31)13-37(2)23(19)40/h10-13,15,20H,4-9,14H2,1-3H3,(H,33,41)(H,32,34,35)/t20-/m1/s1
InChIKeySCMFFLXEGWADML-HXUWFJFHSA-N
MW582.58 g/mol
LogP3.86
Rot. Bonds4

About 1-[(4R)-3,3-difluoro-1-[3-(1-methylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

1-[(4R)-3,3-difluoro-1-[3-(1-methylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 171424053) has the molecular formula C26H31F5N8O2 and a molecular weight of 582.58 g/mol. Its IUPAC name is 1-[(4R)-3,3-difluoro-1-[3-(1-methylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[(4R)-3,3-difluoro-1-[3-(1-methylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID171424053
Molecular FormulaC26H31F5N8O2
Molecular Weight582.58 g/mol
Exact Mass582.25
IUPAC Name1-[(4R)-3,3-difluoro-1-[3-(1-methylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCN1CCC(c2[nH]nc3ncc(N4CC[C@@H](N(C)C(=O)Nc5cc(C(F)(F)F)cn(C)c5=O)C(F)(F)C4)cc23)CC1
InChIInChI=1S/C26H31F5N8O2/c1-36-7-4-15(5-8-36)21-18-11-17(12-32-22(18)35-34-21)39-9-6-20(25(27,28)14-39)38(3)24(41)33-19-10-16(26(29,30)31)13-37(2)23(19)40/h10-13,15,20H,4-9,14H2,1-3H3,(H,33,41)(H,32,34,35)/t20-/m1/s1
InChIKeySCMFFLXEGWADML-HXUWFJFHSA-N
XLogP3.86
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.58
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(4R)-3,3-difluoro-1-[3-(1-methylpiperidin-4-yl)-2H-pyrazolo[3,4-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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Related Compounds

1-[(3R)-3-[4-amino-3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 165368930
1-(1-acetylpiperidin-4-yl)-3-methyl-8-(1H-pyrazolo[3,4-b]pyridin-5-yl)imidazo[4,5-c][1,5]naphthyridin-2-one
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3-ethyl-5-[3-(6-piperazin-1-yl-2-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-4-one
CID 71253681
US10774086, Example 12
CID 134551927
[(1S,5R)-3-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 136259917
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CID 156821433
N-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624602
N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(2-piperidin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624603
Cdk9-IN-13
CID 163196243
3-ethyl-7-[[4-(1H-pyrazolo[5,4-b]pyridin-6-yl)piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one
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[5-(4-Fluorophenyl)-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinyl]-[2-(3-pyridinyl)-1-piperidinyl]methanone
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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-3,3-difluoro-1-[3-(1-methylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[(4R)-3,3-difluoro-1-[3-(1-methylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (CID 171424053) is 1-[(4R)-3,3-difluoro-1-[3-(1-methylpiperidin-4-yl)-2H-pyrazolo[3,4-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-[(4R)-3,3-difluoro-1-[3-(1-methylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[(4R)-3,3-difluoro-1-[3-(1-methylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is CN1CCC(c2[nH]nc3ncc(N4CC[C@@H](N(C)C(=O)Nc5cc(C(F)(F)F)cn(C)c5=O)C(F)(F)C4)cc23)CC1.
What is the InChIKey of 1-[(4R)-3,3-difluoro-1-[3-(1-methylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is SCMFFLXEGWADML-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H31F5N8O2/c1-36-7-4-15(5-8-36)21-18-11-17(12-32-22(18)35-34-21)39-9-6-20(25(27,28)14-39)38(3)24(41)33-19-10-16(26(29,30)31)13-37(2)23(19)40/h10-13,15,20H,4-9,14H2,1-3H3,(H,33,41)(H,32,34,35)/t20-/m1/s1.
What are the key properties of 1-[(4R)-3,3-difluoro-1-[3-(1-methylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[(4R)-3,3-difluoro-1-[3-(1-methylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 582.58 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-3,3-difluoro-1-[3-(1-methylpiperidin-4-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 171424053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).