1-[(3R,4S)-3-fluoro-1-(1H-pyrazolo[4,5-b]pyridin-6-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

C20H21F4N7O2 — CID 170788836

IUPAC1-[(3R,4S)-3-fluoro-1-(1H-pyrazolo[4,5-b]pyridin-6-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(c2cnc3cn[nH]c3c2)C[C@H]1F
InChIInChI=1S/C20H21F4N7O2/c1-29-9-11(20(22,23)24)5-15(18(29)32)27-19(33)30(2)17-3-4-31(10-13(17)21)12-6-14-16(25-7-12)8-26-28-14/h5-9,13,17H,3-4,10H2,1-2H3,(H,26,28)(H,27,33)/t13-,17+/m1/s1
InChIKeyMTJMXKKLJMWKCI-DYVFJYSZSA-N
MW467.43 g/mol
LogP2.76
Rot. Bonds3

About 1-[(3R,4S)-3-fluoro-1-(1H-pyrazolo[4,5-b]pyridin-6-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

1-[(3R,4S)-3-fluoro-1-(1H-pyrazolo[4,5-b]pyridin-6-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 170788836) has the molecular formula C20H21F4N7O2 and a molecular weight of 467.43 g/mol. Its IUPAC name is 1-[(3R,4S)-3-fluoro-1-(1H-pyrazolo[4,5-b]pyridin-6-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[(3R,4S)-3-fluoro-1-(1H-pyrazolo[4,5-b]pyridin-6-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID170788836
Molecular FormulaC20H21F4N7O2
Molecular Weight467.43 g/mol
Exact Mass467.17
IUPAC Name1-[(3R,4S)-3-fluoro-1-(1H-pyrazolo[4,5-b]pyridin-6-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(c2cnc3cn[nH]c3c2)C[C@H]1F
InChIInChI=1S/C20H21F4N7O2/c1-29-9-11(20(22,23)24)5-15(18(29)32)27-19(33)30(2)17-3-4-31(10-13(17)21)12-6-14-16(25-7-12)8-26-28-14/h5-9,13,17H,3-4,10H2,1-2H3,(H,26,28)(H,27,33)/t13-,17+/m1/s1
InChIKeyMTJMXKKLJMWKCI-DYVFJYSZSA-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-[(3R,4S)-3-fluoro-1-(1H-pyrazolo[4,5-b]pyridin-6-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-[(3R,4S)-3-fluoro-1-(1H-pyrazolo[4,5-b]pyridin-6-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[(3R,4S)-3-fluoro-1-(1H-pyrazolo[4,5-b]pyridin-6-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (CID 170788836) is 1-[(3R,4S)-3-fluoro-1-(1H-pyrazolo[4,5-b]pyridin-6-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[(3R,4S)-3-fluoro-1-(1H-pyrazolo[4,5-b]pyridin-6-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[(3R,4S)-3-fluoro-1-(1H-pyrazolo[4,5-b]pyridin-6-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(c2cnc3cn[nH]c3c2)C[C@H]1F.
What is the InChIKey of 1-[(3R,4S)-3-fluoro-1-(1H-pyrazolo[4,5-b]pyridin-6-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is MTJMXKKLJMWKCI-DYVFJYSZSA-N. The full InChI is InChI=1S/C20H21F4N7O2/c1-29-9-11(20(22,23)24)5-15(18(29)32)27-19(33)30(2)17-3-4-31(10-13(17)21)12-6-14-16(25-7-12)8-26-28-14/h5-9,13,17H,3-4,10H2,1-2H3,(H,26,28)(H,27,33)/t13-,17+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-fluoro-1-(1H-pyrazolo[4,5-b]pyridin-6-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[(3R,4S)-3-fluoro-1-(1H-pyrazolo[4,5-b]pyridin-6-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-[(3R,4S)-3-fluoro-1-(1H-pyrazolo[4,5-b]pyridin-6-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 170788836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).