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

C20H21F4N7O2 — CID 170788405

IUPAC1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-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]ncc3c2)C[C@@H]1F
InChIInChI=1S/C20H21F4N7O2/c1-29-9-12(20(22,23)24)6-15(18(29)32)27-19(33)30(2)16-3-4-31(10-14(16)21)13-5-11-7-26-28-17(11)25-8-13/h5-9,14,16H,3-4,10H2,1-2H3,(H,27,33)(H,25,26,28)/t14-,16+/m0/s1
InChIKeyJZXODPWAUKMMJZ-GOEBONIOSA-N
MW467.43 g/mol
LogP2.76
Rot. Bonds3

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

1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 170788405) has the molecular formula C20H21F4N7O2 and a molecular weight of 467.43 g/mol. Its IUPAC name is 1-[(3S,4R)-3-fluoro-1-(1H-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-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID170788405
Molecular FormulaC20H21F4N7O2
Molecular Weight467.43 g/mol
Exact Mass467.17
IUPAC Name1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-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]ncc3c2)C[C@@H]1F
InChIInChI=1S/C20H21F4N7O2/c1-29-9-12(20(22,23)24)6-15(18(29)32)27-19(33)30(2)16-3-4-31(10-14(16)21)13-5-11-7-26-28-17(11)25-8-13/h5-9,14,16H,3-4,10H2,1-2H3,(H,27,33)(H,25,26,28)/t14-,16+/m0/s1
InChIKeyJZXODPWAUKMMJZ-GOEBONIOSA-N
XLogP2.76
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3S,4R)-3-fluoro-1-(1H-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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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-fluoro-1-(1H-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-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (CID 170788405) is 1-[(3S,4R)-3-fluoro-1-(1H-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-[(3S,4R)-3-fluoro-1-(1H-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-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-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]ncc3c2)C[C@@H]1F.
What is the InChIKey of 1-[(3S,4R)-3-fluoro-1-(1H-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 JZXODPWAUKMMJZ-GOEBONIOSA-N. The full InChI is InChI=1S/C20H21F4N7O2/c1-29-9-12(20(22,23)24)6-15(18(29)32)27-19(33)30(2)16-3-4-31(10-14(16)21)13-5-11-7-26-28-17(11)25-8-13/h5-9,14,16H,3-4,10H2,1-2H3,(H,27,33)(H,25,26,28)/t14-,16+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-fluoro-1-(1H-pyrazolo[3,4-b]pyridin-5-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[(3S,4R)-3-fluoro-1-(1H-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 467.43 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-fluoro-1-(1H-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 170788405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).