4-[(1-cyanocyclopropyl)methoxy]-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

C24H26F3N9O3 — CID 121409029

IUPAC4-[(1-cyanocyclopropyl)methoxy]-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
SMILESCOc1ccnc2n[nH]c(C3CCN(c4nc(OCC5(C#N)CC5)nc(C(=O)N[C@@H](C)C(F)(F)F)n4)CC3)c12
InChIInChI=1S/C24H26F3N9O3/c1-13(24(25,26)27)30-20(37)19-31-21(33-22(32-19)39-12-23(11-28)6-7-23)36-9-4-14(5-10-36)17-16-15(38-2)3-8-29-18(16)35-34-17/h3,8,13-14H,4-7,9-10,12H2,1-2H3,(H,30,37)(H,29,34,35)/t13-/m0/s1
InChIKeyQTVROUABUZSUMA-ZDUSSCGKSA-N
MW545.53 g/mol
LogP2.90
Rot. Bonds8

About 4-[(1-cyanocyclopropyl)methoxy]-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-[(1-cyanocyclopropyl)methoxy]-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 121409029) has the molecular formula C24H26F3N9O3 and a molecular weight of 545.53 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-[(2S)-1,1,1-trifluoropropan-2-yl]-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-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide
PubChem CID121409029
Molecular FormulaC24H26F3N9O3
Molecular Weight545.53 g/mol
Exact Mass545.21
IUPAC Name4-[(1-cyanocyclopropyl)methoxy]-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
SMILESCOc1ccnc2n[nH]c(C3CCN(c4nc(OCC5(C#N)CC5)nc(C(=O)N[C@@H](C)C(F)(F)F)n4)CC3)c12
InChIInChI=1S/C24H26F3N9O3/c1-13(24(25,26)27)30-20(37)19-31-21(33-22(32-19)39-12-23(11-28)6-7-23)36-9-4-14(5-10-36)17-16-15(38-2)3-8-29-18(16)35-34-17/h3,8,13-14H,4-7,9-10,12H2,1-2H3,(H,30,37)(H,29,34,35)/t13-/m0/s1
InChIKeyQTVROUABUZSUMA-ZDUSSCGKSA-N
XLogP2.90
TPSA154.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.53
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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-[(2S)-1,1,1-trifluoropropan-2-yl]-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-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide (CID 121409029) is 4-[(1-cyanocyclopropyl)methoxy]-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-[(1-cyanocyclopropyl)methoxy]-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-[(1-cyanocyclopropyl)methoxy]-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 COc1ccnc2n[nH]c(C3CCN(c4nc(OCC5(C#N)CC5)nc(C(=O)N[C@@H](C)C(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-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide?
The InChIKey is QTVROUABUZSUMA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H26F3N9O3/c1-13(24(25,26)27)30-20(37)19-31-21(33-22(32-19)39-12-23(11-28)6-7-23)36-9-4-14(5-10-36)17-16-15(38-2)3-8-29-18(16)35-34-17/h3,8,13-14H,4-7,9-10,12H2,1-2H3,(H,30,37)(H,29,34,35)/t13-/m0/s1.
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-[(2S)-1,1,1-trifluoropropan-2-yl]-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-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide has a molecular weight of 545.53 g/mol, XLogP of 2.90, 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-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 121409029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).