1-[4-[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C28H29F3N6O2 — CID 59592800

IUPAC1-[4-[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESC[C@@H]1CN(Cc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3cnn(C)c3n2)C[C@H](C)O1
InChIInChI=1S/C28H29F3N6O2/c1-17-14-37(15-18(2)39-17)16-23-12-24(25-13-32-36(3)26(25)33-23)19-7-9-21(10-8-19)34-27(38)35-22-6-4-5-20(11-22)28(29,30)31/h4-13,17-18H,14-16H2,1-3H3,(H2,34,35,38)/t17-,18+
InChIKeyBFMIVRGLXXLCDL-HDICACEKSA-N
MW538.57 g/mol
LogP5.91
Rot. Bonds5

About 1-[4-[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 59592800) has the molecular formula C28H29F3N6O2 and a molecular weight of 538.57 g/mol. Its IUPAC name is 1-[4-[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID59592800
Molecular FormulaC28H29F3N6O2
Molecular Weight538.57 g/mol
Exact Mass538.23
IUPAC Name1-[4-[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESC[C@@H]1CN(Cc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3cnn(C)c3n2)C[C@H](C)O1
InChIInChI=1S/C28H29F3N6O2/c1-17-14-37(15-18(2)39-17)16-23-12-24(25-13-32-36(3)26(25)33-23)19-7-9-21(10-8-19)34-27(38)35-22-6-4-5-20(11-22)28(29,30)31/h4-13,17-18H,14-16H2,1-3H3,(H2,34,35,38)/t17-,18+
InChIKeyBFMIVRGLXXLCDL-HDICACEKSA-N
XLogP5.91
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[4-[1-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 59592763
1-[1-ethyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]cyclopropane-1-carboxamide
CID 59592786
1-[4-[1-(cyanomethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 59592782
1-[4-(5-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[4-(7-amino-1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[4-[1-methyl-7-(morpholin-4-ylmethyl)pyrazolo[5,4-c]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 162082561
6-(4-methoxyphenyl)-1-methyl-N-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 134801357
1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 47264322
acetic acid;1-[4-[3-amino-6-[(1S)-2,2-dimethylcyclobutyl]-1-methylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 143593578
1-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 148671648
2-[3-amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-b]pyridin-6-yl]-N-cyclopropyl-2-methylpropanamide
CID 59592736
1-[3-(4-fluoro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11654406
1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxamide
CID 17381795
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19326759

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 59592800) is 1-[4-[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is C[C@@H]1CN(Cc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3cnn(C)c3n2)C[C@H](C)O1.
What is the InChIKey of 1-[4-[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is BFMIVRGLXXLCDL-HDICACEKSA-N. The full InChI is InChI=1S/C28H29F3N6O2/c1-17-14-37(15-18(2)39-17)16-23-12-24(25-13-32-36(3)26(25)33-23)19-7-9-21(10-8-19)34-27(38)35-22-6-4-5-20(11-22)28(29,30)31/h4-13,17-18H,14-16H2,1-3H3,(H2,34,35,38)/t17-,18+.
What are the key properties of 1-[4-[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 538.57 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 59592800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).