4-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide

C23H24F3N9O3 — CID 121430136

IUPAC4-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide
SMILESCOc1ccnc2n[nH]c(C3CCN(c4nc(OCC5(C#N)CC5)nc(C(=O)NCC(F)(F)F)n4)CC3)c12
InChIInChI=1S/C23H24F3N9O3/c1-37-14-2-7-28-17-15(14)16(33-34-17)13-3-8-35(9-4-13)20-30-18(19(36)29-11-23(24,25)26)31-21(32-20)38-12-22(10-27)5-6-22/h2,7,13H,3-6,8-9,11-12H2,1H3,(H,29,36)(H,28,33,34)
InChIKeyKSUAKJRVYBTTOR-UHFFFAOYSA-N
MW531.50 g/mol
LogP2.51
Rot. Bonds8

About 4-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide

4-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide (PubChem CID 121430136) has the molecular formula C23H24F3N9O3 and a molecular weight of 531.50 g/mol. Its IUPAC name is 4-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide.

Molecular Properties

Compound Name4-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide
PubChem CID121430136
Molecular FormulaC23H24F3N9O3
Molecular Weight531.50 g/mol
Exact Mass531.20
IUPAC Name4-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide
SMILESCOc1ccnc2n[nH]c(C3CCN(c4nc(OCC5(C#N)CC5)nc(C(=O)NCC(F)(F)F)n4)CC3)c12
InChIInChI=1S/C23H24F3N9O3/c1-37-14-2-7-28-17-15(14)16(33-34-17)13-3-8-35(9-4-13)20-30-18(19(36)29-11-23(24,25)26)31-21(32-20)38-12-22(10-27)5-6-22/h2,7,13H,3-6,8-9,11-12H2,1H3,(H,29,36)(H,28,33,34)
InChIKeyKSUAKJRVYBTTOR-UHFFFAOYSA-N
XLogP2.51
TPSA154.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.50
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

US9593097, Example 509
CID 121408977
US9593097, Example 360
CID 121409029
US9593097, Example 167
CID 121409083
US9593097, Example 462
CID 121409134
US9593097, Example 363
CID 121409171
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 314
CID 121409617

Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide?
The IUPAC name of 4-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide (CID 121430136) is 4-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide.
What is the SMILES notation for 4-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide?
The canonical SMILES for 4-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide is COc1ccnc2n[nH]c(C3CCN(c4nc(OCC5(C#N)CC5)nc(C(=O)NCC(F)(F)F)n4)CC3)c12.
What is the InChIKey of 4-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide?
The InChIKey is KSUAKJRVYBTTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N9O3/c1-37-14-2-7-28-17-15(14)16(33-34-17)13-3-8-35(9-4-13)20-30-18(19(36)29-11-23(24,25)26)31-21(32-20)38-12-22(10-27)5-6-22/h2,7,13H,3-6,8-9,11-12H2,1H3,(H,29,36)(H,28,33,34).
What are the key properties of 4-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide?
4-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide has a molecular weight of 531.50 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 121430136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).