4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide

C24H29F3N8O4 — CID 121409190

IUPAC4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide
SMILESCOc1ccnc2n[nH]c(C3CCN(c4nc(OC[C@H]5CCCO5)nc(C(=O)N[C@@H](C)C(F)(F)F)n4)CC3)c12
InChIInChI=1S/C24H29F3N8O4/c1-13(24(25,26)27)29-21(36)20-30-22(32-23(31-20)39-12-15-4-3-11-38-15)35-9-6-14(7-10-35)18-17-16(37-2)5-8-28-19(17)34-33-18/h5,8,13-15H,3-4,6-7,9-12H2,1-2H3,(H,29,36)(H,28,33,34)/t13-,15+/m0/s1
InChIKeyYYLDULHRAWXCRN-DZGCQCFKSA-N
MW550.54 g/mol
LogP2.77
Rot. Bonds8

About 4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide

4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide (PubChem CID 121409190) has the molecular formula C24H29F3N8O4 and a molecular weight of 550.54 g/mol. Its IUPAC name is 4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide.

Molecular Properties

Compound Name4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide
PubChem CID121409190
Molecular FormulaC24H29F3N8O4
Molecular Weight550.54 g/mol
Exact Mass550.23
IUPAC Name4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide
SMILESCOc1ccnc2n[nH]c(C3CCN(c4nc(OC[C@H]5CCCO5)nc(C(=O)N[C@@H](C)C(F)(F)F)n4)CC3)c12
InChIInChI=1S/C24H29F3N8O4/c1-13(24(25,26)27)29-21(36)20-30-22(32-23(31-20)39-12-15-4-3-11-38-15)35-9-6-14(7-10-35)18-17-16(37-2)5-8-28-19(17)34-33-18/h5,8,13-15H,3-4,6-7,9-12H2,1-2H3,(H,29,36)(H,28,33,34)/t13-,15+/m0/s1
InChIKeyYYLDULHRAWXCRN-DZGCQCFKSA-N
XLogP2.77
TPSA140.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.54
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide?
The IUPAC name of 4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide (CID 121409190) is 4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide.
What is the SMILES notation for 4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide?
The canonical SMILES for 4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide is COc1ccnc2n[nH]c(C3CCN(c4nc(OC[C@H]5CCCO5)nc(C(=O)N[C@@H](C)C(F)(F)F)n4)CC3)c12.
What is the InChIKey of 4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide?
The InChIKey is YYLDULHRAWXCRN-DZGCQCFKSA-N. The full InChI is InChI=1S/C24H29F3N8O4/c1-13(24(25,26)27)29-21(36)20-30-22(32-23(31-20)39-12-15-4-3-11-38-15)35-9-6-14(7-10-35)18-17-16(37-2)5-8-28-19(17)34-33-18/h5,8,13-15H,3-4,6-7,9-12H2,1-2H3,(H,29,36)(H,28,33,34)/t13-,15+/m0/s1.
What are the key properties of 4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide?
4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide has a molecular weight of 550.54 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 121409190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).