tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(2-oxopiperidin-1-yl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate

C27H35FN6O4 — CID 58440008

About tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(2-oxopiperidin-1-yl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate

tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(2-oxopiperidin-1-yl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate (PubChem CID 58440008) has the molecular formula C27H35FN6O4 and a molecular weight of 526.61 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(2-oxopiperidin-1-yl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(2-oxopiperidin-1-yl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate
• PubChem CID: 58440008
• Molecular Formula: C27H35FN6O4
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.27
• IUPAC Name: tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(2-oxopiperidin-1-yl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Nc2cc(Cc3ccc(N4CCCCC4=O)cn3)ncc2C(N)=O)[C@@H](F)C1
• InChI: InChI=1S/C27H35FN6O4/c1-27(2,3)38-26(37)33-11-9-22(21(28)16-33)32-23-13-18(31-15-20(23)25(29)36)12-17-7-8-19(14-30-17)34-10-5-4-6-24(34)35/h7-8,13-15,21-22H,4-6,9-12,16H2,1-3H3,(H2,29,36)(H,31,32)/t21-,22?/m0/s1
• InChIKey: GWLKFCQBMPIBOV-HMTLIYDFSA-N
• XLogP: 3.44
• TPSA: 130.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(2-oxopiperidin-1-yl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(2-oxopiperidin-1-yl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate (CID 58440008) is tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(2-oxopiperidin-1-yl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(2-oxopiperidin-1-yl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(2-oxopiperidin-1-yl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(Cc3ccc(N4CCCCC4=O)cn3)ncc2C(N)=O)[C@@H](F)C1.

What is the InChIKey of tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(2-oxopiperidin-1-yl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate?

The InChIKey is GWLKFCQBMPIBOV-HMTLIYDFSA-N. The full InChI is InChI=1S/C27H35FN6O4/c1-27(2,3)38-26(37)33-11-9-22(21(28)16-33)32-23-13-18(31-15-20(23)25(29)36)12-17-7-8-19(14-30-17)34-10-5-4-6-24(34)35/h7-8,13-15,21-22H,4-6,9-12,16H2,1-3H3,(H2,29,36)(H,31,32)/t21-,22?/m0/s1.

What are the key properties of tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(2-oxopiperidin-1-yl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate?

tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(2-oxopiperidin-1-yl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 526.61 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[[5-(2-oxopiperidin-1-yl)-2-pyridinyl]methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 58440008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).