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

C28H33F3N10O2 — CID 121430131

IUPAC4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[2-(1-cyanocyclopropyl)ethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nc(CCC2(C#N)CC2)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1)C(F)(F)F
InChIInChI=1S/C28H33F3N10O2/c1-17(28(29,30)31)36-25(42)24-37-22(3-6-27(15-32)7-8-27)38-26(39-24)41-9-4-18(5-10-41)14-43-21-11-19(12-34-23(21)33)20-13-40(2)16-35-20/h11-13,16-18H,3-10,14H2,1-2H3,(H2,33,34)(H,36,42)/t17-/m0/s1
InChIKeyOVYAESQOLYPPOX-KRWDZBQOSA-N
MW598.63 g/mol
LogP3.46
Rot. Bonds10

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

4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[2-(1-cyanocyclopropyl)ethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide (PubChem CID 121430131) has the molecular formula C28H33F3N10O2 and a molecular weight of 598.63 g/mol. Its IUPAC name is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[2-(1-cyanocyclopropyl)ethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[2-(1-cyanocyclopropyl)ethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide
PubChem CID121430131
Molecular FormulaC28H33F3N10O2
Molecular Weight598.63 g/mol
Exact Mass598.27
IUPAC Name4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[2-(1-cyanocyclopropyl)ethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nc(CCC2(C#N)CC2)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1)C(F)(F)F
InChIInChI=1S/C28H33F3N10O2/c1-17(28(29,30)31)36-25(42)24-37-22(3-6-27(15-32)7-8-27)38-26(39-24)41-9-4-18(5-10-41)14-43-21-11-19(12-34-23(21)33)20-13-40(2)16-35-20/h11-13,16-18H,3-10,14H2,1-2H3,(H2,33,34)(H,36,42)/t17-/m0/s1
InChIKeyOVYAESQOLYPPOX-KRWDZBQOSA-N
XLogP3.46
TPSA160.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.63
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[2-(1-cyanocyclopropyl)ethyl]-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-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[2-(1-cyanocyclopropyl)ethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-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-[2-(1-cyanocyclopropyl)ethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide (CID 121430131) is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[2-(1-cyanocyclopropyl)ethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-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-[2-(1-cyanocyclopropyl)ethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-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-[2-(1-cyanocyclopropyl)ethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide is C[C@H](NC(=O)c1nc(CCC2(C#N)CC2)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1)C(F)(F)F.
What is the InChIKey of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[2-(1-cyanocyclopropyl)ethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide?
The InChIKey is OVYAESQOLYPPOX-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H33F3N10O2/c1-17(28(29,30)31)36-25(42)24-37-22(3-6-27(15-32)7-8-27)38-26(39-24)41-9-4-18(5-10-41)14-43-21-11-19(12-34-23(21)33)20-13-40(2)16-35-20/h11-13,16-18H,3-10,14H2,1-2H3,(H2,33,34)(H,36,42)/t17-/m0/s1.
What are the key properties of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[2-(1-cyanocyclopropyl)ethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide?
4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[2-(1-cyanocyclopropyl)ethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide has a molecular weight of 598.63 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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-[2-(1-cyanocyclopropyl)ethyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 121430131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).