4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide

C26H29F3N10O3 — CID 121409533

About 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide

4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide (PubChem CID 121409533) has the molecular formula C26H29F3N10O3 and a molecular weight of 586.58 g/mol. Its IUPAC name is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide
• PubChem CID: 121409533
• Molecular Formula: C26H29F3N10O3
• Molecular Weight: 586.58 g/mol
• Exact Mass: 586.24
• IUPAC Name: 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide
• SMILES: Cn1cnc(-c2cnc(N)c(OCC3CCN(c4nc(OCC5(C#N)CC5)nc(C(=O)NCC(F)(F)F)n4)CC3)c2)c1
• InChI: InChI=1S/C26H29F3N10O3/c1-38-10-18(34-15-38)17-8-19(20(31)32-9-17)41-11-16-2-6-39(7-3-16)23-35-21(22(40)33-13-26(27,28)29)36-24(37-23)42-14-25(12-30)4-5-25/h8-10,15-16H,2-7,11,13-14H2,1H3,(H2,31,32)(H,33,40)
• InChIKey: PVGVNLHBLJRJFY-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 169.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.58
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide?

The IUPAC name of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide (CID 121409533) is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide.

What is the SMILES notation for 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide?

The canonical SMILES for 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide is Cn1cnc(-c2cnc(N)c(OCC3CCN(c4nc(OCC5(C#N)CC5)nc(C(=O)NCC(F)(F)F)n4)CC3)c2)c1.

What is the InChIKey of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide?

The InChIKey is PVGVNLHBLJRJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N10O3/c1-38-10-18(34-15-38)17-8-19(20(31)32-9-17)41-11-16-2-6-39(7-3-16)23-35-21(22(40)33-13-26(27,28)29)36-24(37-23)42-14-25(12-30)4-5-25/h8-10,15-16H,2-7,11,13-14H2,1H3,(H2,31,32)(H,33,40).

What are the key properties of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide?

4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide has a molecular weight of 586.58 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 121409533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).