tert-butyl (3R)-3-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[3-(methylcarbamoyl)-2-pyridinyl]amino]piperidine-1-carboxylate

C29H31FN8O4 — CID 172533100

About tert-butyl (3R)-3-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[3-(methylcarbamoyl)-2-pyridinyl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[3-(methylcarbamoyl)-2-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 172533100) has the molecular formula C29H31FN8O4 and a molecular weight of 574.62 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[3-(methylcarbamoyl)-2-pyridinyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[3-(methylcarbamoyl)-2-pyridinyl]amino]piperidine-1-carboxylate
• PubChem CID: 172533100
• Molecular Formula: C29H31FN8O4
• Molecular Weight: 574.62 g/mol
• Exact Mass: 574.25
• IUPAC Name: tert-butyl (3R)-3-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[3-(methylcarbamoyl)-2-pyridinyl]amino]piperidine-1-carboxylate
• SMILES: CNC(=O)c1cccnc1N(C(=O)c1ccc(-n2nnc3cccnc32)cc1F)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C29H31FN8O4/c1-29(2,3)42-28(41)36-15-7-8-19(17-36)37(24-21(26(39)31-4)9-5-13-32-24)27(40)20-12-11-18(16-22(20)30)38-25-23(34-35-38)10-6-14-33-25/h5-6,9-14,16,19H,7-8,15,17H2,1-4H3,(H,31,39)/t19-/m1/s1
• InChIKey: HMRJMIXZPOWBTC-LJQANCHMSA-N
• XLogP: 3.76
• TPSA: 135.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.62
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[3-(methylcarbamoyl)-2-pyridinyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[3-(methylcarbamoyl)-2-pyridinyl]amino]piperidine-1-carboxylate (CID 172533100) is tert-butyl (3R)-3-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[3-(methylcarbamoyl)-2-pyridinyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[3-(methylcarbamoyl)-2-pyridinyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[3-(methylcarbamoyl)-2-pyridinyl]amino]piperidine-1-carboxylate is CNC(=O)c1cccnc1N(C(=O)c1ccc(-n2nnc3cccnc32)cc1F)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3R)-3-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[3-(methylcarbamoyl)-2-pyridinyl]amino]piperidine-1-carboxylate?

The InChIKey is HMRJMIXZPOWBTC-LJQANCHMSA-N. The full InChI is InChI=1S/C29H31FN8O4/c1-29(2,3)42-28(41)36-15-7-8-19(17-36)37(24-21(26(39)31-4)9-5-13-32-24)27(40)20-12-11-18(16-22(20)30)38-25-23(34-35-38)10-6-14-33-25/h5-6,9-14,16,19H,7-8,15,17H2,1-4H3,(H,31,39)/t19-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[3-(methylcarbamoyl)-2-pyridinyl]amino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[3-(methylcarbamoyl)-2-pyridinyl]amino]piperidine-1-carboxylate has a molecular weight of 574.62 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[3-(methylcarbamoyl)-2-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 172533100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).