tert-butyl 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate

C26H34F3N7O3 — CID 134265381

About tert-butyl 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate

tert-butyl 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate (PubChem CID 134265381) has the molecular formula C26H34F3N7O3 and a molecular weight of 549.60 g/mol. Its IUPAC name is tert-butyl 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
• PubChem CID: 134265381
• Molecular Formula: C26H34F3N7O3
• Molecular Weight: 549.60 g/mol
• Exact Mass: 549.27
• IUPAC Name: tert-butyl 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
• SMILES: C[C@@H]1CN(c2ccnc3c2CCN(C(=O)OC(C)(C)C)C3)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
• InChI: InChI=1S/C26H34F3N7O3/c1-16-13-33(20-5-8-30-19-14-35(10-7-18(19)20)24(38)39-25(2,3)4)9-6-17(16)22(37)34-11-12-36-21(15-34)31-32-23(36)26(27,28)29/h5,8,16-17H,6-7,9-15H2,1-4H3/t16-,17+/m1/s1
• InChIKey: KYOAFVXWVJWQLF-SJORKVTESA-N
• XLogP: 3.49
• TPSA: 96.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate?

The IUPAC name of tert-butyl 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate (CID 134265381) is tert-butyl 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate.

What is the SMILES notation for tert-butyl 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate?

The canonical SMILES for tert-butyl 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate is C[C@@H]1CN(c2ccnc3c2CCN(C(=O)OC(C)(C)C)C3)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.

What is the InChIKey of tert-butyl 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate?

The InChIKey is KYOAFVXWVJWQLF-SJORKVTESA-N. The full InChI is InChI=1S/C26H34F3N7O3/c1-16-13-33(20-5-8-30-19-14-35(10-7-18(19)20)24(38)39-25(2,3)4)9-6-17(16)22(37)34-11-12-36-21(15-34)31-32-23(36)26(27,28)29/h5,8,16-17H,6-7,9-15H2,1-4H3/t16-,17+/m1/s1.

What are the key properties of tert-butyl 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate?

tert-butyl 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate has a molecular weight of 549.60 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate is sourced from PubChem (CID 134265381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).