tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate

C28H27FN6O3S — CID 171735261

About tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate (PubChem CID 171735261) has the molecular formula C28H27FN6O3S and a molecular weight of 546.63 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate
• PubChem CID: 171735261
• Molecular Formula: C28H27FN6O3S
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.18
• IUPAC Name: tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate
• SMILES: [C-]#[N+]c1ccc(-c2cc(C(=O)N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)sc2-c2ccc3nncn3c2)cc1F
• InChI: InChI=1S/C28H27FN6O3S/c1-28(2,3)38-27(37)32-19-6-5-11-34(15-19)26(36)23-13-20(17-7-9-22(30-4)21(29)12-17)25(39-23)18-8-10-24-33-31-16-35(24)14-18/h7-10,12-14,16,19H,5-6,11,15H2,1-3H3,(H,32,37)/t19-/m1/s1
• InChIKey: TUWGFXGJRNTTIJ-LJQANCHMSA-N
• XLogP: 5.94
• TPSA: 93.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate (CID 171735261) is tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate is [C-]#[N+]c1ccc(-c2cc(C(=O)N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)sc2-c2ccc3nncn3c2)cc1F.

What is the InChIKey of tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate?

The InChIKey is TUWGFXGJRNTTIJ-LJQANCHMSA-N. The full InChI is InChI=1S/C28H27FN6O3S/c1-28(2,3)38-27(37)32-19-6-5-11-34(15-19)26(36)23-13-20(17-7-9-22(30-4)21(29)12-17)25(39-23)18-8-10-24-33-31-16-35(24)14-18/h7-10,12-14,16,19H,5-6,11,15H2,1-3H3,(H,32,37)/t19-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 546.63 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[4-(3-fluoro-4-isocyanophenyl)-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 171735261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).