4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide

C22H26F3N7O3 — CID 126680835

IUPAC4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide
SMILESCOC[C@@H](C)Oc1nc(C(=O)NCC(F)(F)F)nc(N2CCC(C3=NCc4ncccc43)CC2)n1
InChIInChI=1S/C22H26F3N7O3/c1-13(11-34-2)35-21-30-18(19(33)28-12-22(23,24)25)29-20(31-21)32-8-5-14(6-9-32)17-15-4-3-7-26-16(15)10-27-17/h3-4,7,13-14H,5-6,8-12H2,1-2H3,(H,28,33)/t13-/m1/s1
InChIKeyNNMFHZILMRHCIT-CYBMUJFWSA-N
MW493.49 g/mol
LogP2.19
Rot. Bonds8

About 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide

4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide (PubChem CID 126680835) has the molecular formula C22H26F3N7O3 and a molecular weight of 493.49 g/mol. Its IUPAC name is 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide.

Molecular Properties

Compound Name4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide
PubChem CID126680835
Molecular FormulaC22H26F3N7O3
Molecular Weight493.49 g/mol
Exact Mass493.20
IUPAC Name4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide
SMILESCOC[C@@H](C)Oc1nc(C(=O)NCC(F)(F)F)nc(N2CCC(C3=NCc4ncccc43)CC2)n1
InChIInChI=1S/C22H26F3N7O3/c1-13(11-34-2)35-21-30-18(19(33)28-12-22(23,24)25)29-20(31-21)32-8-5-14(6-9-32)17-15-4-3-7-26-16(15)10-27-17/h3-4,7,13-14H,5-6,8-12H2,1-2H3,(H,28,33)/t13-/m1/s1
InChIKeyNNMFHZILMRHCIT-CYBMUJFWSA-N
XLogP2.19
TPSA114.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
CID 126680766
4-[(2R)-1-methoxypropan-2-yl]oxy-N-[(3-methyloxetan-3-yl)methyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
CID 121409158
4-[(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]-1,3,5-triazine-2-carboxamide
CID 126683934
4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide
CID 121409171
(3S)-1-[6-[4-(7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2S)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]-4-hydroxy-3-methylbutan-1-one
CID 159725074
N-[(2R)-3,3-dimethylbutan-2-yl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
CID 126680811
N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
CID 121409512
cis-(1R,2S)-2-[[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;6-[1-[4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-3-methylpyridine-2-carboxamide;4-[(1-cyanocyclopropyl)methoxy]-N-(oxolan-2-ylmethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide
CID 157154996
(2,2-difluoropropylamino)-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]methanol
CID 126683967
4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-propan-2-yl-1,3,5-triazine-2-carboxamide;(3,3-difluoroazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidin-4-yl]methanone;[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone;(3-hydroxyazetidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl]methanone
CID 158262665
4-[4-(6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[[(1S)-2-cyanocyclopropyl]methoxy]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide
CID 126683903
N-(cyclopropylmethyl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
CID 145103344

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide?
The IUPAC name of 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide (CID 126680835) is 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide.
What is the SMILES notation for 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide?
The canonical SMILES for 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide is COC[C@@H](C)Oc1nc(C(=O)NCC(F)(F)F)nc(N2CCC(C3=NCc4ncccc43)CC2)n1.
What is the InChIKey of 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide?
The InChIKey is NNMFHZILMRHCIT-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H26F3N7O3/c1-13(11-34-2)35-21-30-18(19(33)28-12-22(23,24)25)29-20(31-21)32-8-5-14(6-9-32)17-15-4-3-7-26-16(15)10-27-17/h3-4,7,13-14H,5-6,8-12H2,1-2H3,(H,28,33)/t13-/m1/s1.
What are the key properties of 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide?
4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide has a molecular weight of 493.49 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 126680835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).