2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide

C23H28F3N7O4 — CID 121409140

IUPAC2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide
SMILESCOC[C@@H](C)Oc1nc(C(=O)N[C@H](CO)C(F)(F)F)cc(N2CCC(c3[nH]nc4ncccc34)CC2)n1
InChIInChI=1S/C23H28F3N7O4/c1-13(12-36-2)37-22-28-16(21(35)29-17(11-34)23(24,25)26)10-18(30-22)33-8-5-14(6-9-33)19-15-4-3-7-27-20(15)32-31-19/h3-4,7,10,13-14,17,34H,5-6,8-9,11-12H2,1-2H3,(H,29,35)(H,27,31,32)/t13-,17-/m1/s1
InChIKeyMLFPREVTHZOBGW-CXAGYDPISA-N
MW523.52 g/mol
LogP2.20
Rot. Bonds9

About 2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide

2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide (PubChem CID 121409140) has the molecular formula C23H28F3N7O4 and a molecular weight of 523.52 g/mol. Its IUPAC name is 2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide
PubChem CID121409140
Molecular FormulaC23H28F3N7O4
Molecular Weight523.52 g/mol
Exact Mass523.22
IUPAC Name2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide
SMILESCOC[C@@H](C)Oc1nc(C(=O)N[C@H](CO)C(F)(F)F)cc(N2CCC(c3[nH]nc4ncccc34)CC2)n1
InChIInChI=1S/C23H28F3N7O4/c1-13(12-36-2)37-22-28-16(21(35)29-17(11-34)23(24,25)26)10-18(30-22)33-8-5-14(6-9-33)19-15-4-3-7-27-20(15)32-31-19/h3-4,7,10,13-14,17,34H,5-6,8-9,11-12H2,1-2H3,(H,29,35)(H,27,31,32)/t13-,17-/m1/s1
InChIKeyMLFPREVTHZOBGW-CXAGYDPISA-N
XLogP2.20
TPSA138.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.52
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide with MolForge

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Related Compounds

(R)-2-((S)-4-(3,5-difluoro-6-(1H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-yl)piperazin-2-yl)-3-methylbutan-2-ol
CID 53308750
[6-{[(1S)-1-(5-fluoropyridin-2-yl)ethyl]amino}-1-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl](morpholin-4-yl)methanone
CID 138105934
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 90240949
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 90241337
(R)—N-(6-(4-(4-fluorophenyl)-1-(1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 90246076
(R)-2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 90246105
(R)-2,6-difluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 90246258
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 90248268
N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)pyridin-3-yl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 90456083
N-[6-methyl-5-(7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyridin-3-yl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 117609948
2-fluoro-N-[6-[3-(4-fluorophenyl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 118537127
(R)-2-fluoro-N-(6-(4-(4-fluorophenyl)-2-methyl-1-(1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 118538652

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide (CID 121409140) is 2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide is COC[C@@H](C)Oc1nc(C(=O)N[C@H](CO)C(F)(F)F)cc(N2CCC(c3[nH]nc4ncccc34)CC2)n1.
What is the InChIKey of 2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide?
The InChIKey is MLFPREVTHZOBGW-CXAGYDPISA-N. The full InChI is InChI=1S/C23H28F3N7O4/c1-13(12-36-2)37-22-28-16(21(35)29-17(11-34)23(24,25)26)10-18(30-22)33-8-5-14(6-9-33)19-15-4-3-7-27-20(15)32-31-19/h3-4,7,10,13-14,17,34H,5-6,8-9,11-12H2,1-2H3,(H,29,35)(H,27,31,32)/t13-,17-/m1/s1.
What are the key properties of 2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide?
2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide has a molecular weight of 523.52 g/mol, XLogP of 2.20, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 121409140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).