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

C23H29F3N8O4 — CID 121409171

IUPAC4-[(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
SMILESCOC[C@@H](C)Oc1nc(C(=O)N[C@@H](C)C(F)(F)F)nc(N2CCC(c3[nH]nc4nccc(OC)c34)CC2)n1
InChIInChI=1S/C23H29F3N8O4/c1-12(11-36-3)38-22-30-19(20(35)28-13(2)23(24,25)26)29-21(31-22)34-9-6-14(7-10-34)17-16-15(37-4)5-8-27-18(16)33-32-17/h5,8,12-14H,6-7,9-11H2,1-4H3,(H,28,35)(H,27,32,33)/t12-,13+/m1/s1
InChIKeyFMQLIVXKQYEJGF-OLZOCXBDSA-N
MW538.53 g/mol
LogP2.63
Rot. Bonds9

About 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

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 (PubChem CID 121409171) has the molecular formula C23H29F3N8O4 and a molecular weight of 538.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID121409171
Molecular FormulaC23H29F3N8O4
Molecular Weight538.53 g/mol
Exact Mass538.23
IUPAC Name4-[(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
SMILESCOC[C@@H](C)Oc1nc(C(=O)N[C@@H](C)C(F)(F)F)nc(N2CCC(c3[nH]nc4nccc(OC)c34)CC2)n1
InChIInChI=1S/C23H29F3N8O4/c1-12(11-36-3)38-22-30-19(20(35)28-13(2)23(24,25)26)29-21(31-22)34-9-6-14(7-10-34)17-16-15(37-4)5-8-27-18(16)33-32-17/h5,8,12-14H,6-7,9-11H2,1-4H3,(H,28,35)(H,27,32,33)/t12-,13+/m1/s1
InChIKeyFMQLIVXKQYEJGF-OLZOCXBDSA-N
XLogP2.63
TPSA140.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.53
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

US9593097, Example 360
CID 121409029
US9593097, Example 167
CID 121409083
US9593097, Example 462
CID 121409134
US9593097, Example 430
CID 121409137
US9593097, Example 367
CID 121409177
US9593097, Example 371
CID 121409190
US9593097, Example 166
CID 121409245
US9593097, Example 422
CID 121409451
US9593097, Example 364
CID 121409466
US9593097, Example 432
CID 121409573
US9593097, Example 370
CID 121409624
US9593097, Example 429
CID 121409849

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@@H](C)Oc1nc(C(=O)N[C@@H](C)C(F)(F)F)nc(N2CCC(c3[nH]nc4nccc(OC)c34)CC2)n1.
What is the InChIKey of 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?
The InChIKey is FMQLIVXKQYEJGF-OLZOCXBDSA-N. The full InChI is InChI=1S/C23H29F3N8O4/c1-12(11-36-3)38-22-30-19(20(35)28-13(2)23(24,25)26)29-21(31-22)34-9-6-14(7-10-34)17-16-15(37-4)5-8-27-18(16)33-32-17/h5,8,12-14H,6-7,9-11H2,1-4H3,(H,28,35)(H,27,32,33)/t12-,13+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 538.53 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121409171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).