tert-butyl N-[[(2S)-2-[[8-[5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carbonyl]amino]propanoyl]amino]carbamate

C24H26F2N8O4S — CID 118167889

About tert-butyl N-[[(2S)-2-[[8-[5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carbonyl]amino]propanoyl]amino]carbamate

tert-butyl N-[[(2S)-2-[[8-[5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carbonyl]amino]propanoyl]amino]carbamate (PubChem CID 118167889) has the molecular formula C24H26F2N8O4S and a molecular weight of 560.59 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-2-[[8-[5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carbonyl]amino]propanoyl]amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2S)-2-[[8-[5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carbonyl]amino]propanoyl]amino]carbamate
• PubChem CID: 118167889
• Molecular Formula: C24H26F2N8O4S
• Molecular Weight: 560.59 g/mol
• Exact Mass: 560.18
• IUPAC Name: tert-butyl N-[[(2S)-2-[[8-[5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carbonyl]amino]propanoyl]amino]carbamate
• SMILES: Cc1ccc(-c2cnc3c(-n4nncc4C(F)F)cc(C(=O)N[C@@H](C)C(=O)NNC(=O)OC(C)(C)C)cn23)s1
• InChI: InChI=1S/C24H26F2N8O4S/c1-12-6-7-18(39-12)16-9-27-20-15(34-17(19(25)26)10-28-32-34)8-14(11-33(16)20)22(36)29-13(2)21(35)30-31-23(37)38-24(3,4)5/h6-11,13,19H,1-5H3,(H,29,36)(H,30,35)(H,31,37)/t13-/m0/s1
• InChIKey: UDORTRWWOSOWMP-ZDUSSCGKSA-N
• XLogP: 3.56
• TPSA: 144.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.59
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-2-[[8-[5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carbonyl]amino]propanoyl]amino]carbamate?

The IUPAC name of tert-butyl N-[[(2S)-2-[[8-[5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carbonyl]amino]propanoyl]amino]carbamate (CID 118167889) is tert-butyl N-[[(2S)-2-[[8-[5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carbonyl]amino]propanoyl]amino]carbamate.

What is the SMILES notation for tert-butyl N-[[(2S)-2-[[8-[5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carbonyl]amino]propanoyl]amino]carbamate?

The canonical SMILES for tert-butyl N-[[(2S)-2-[[8-[5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carbonyl]amino]propanoyl]amino]carbamate is Cc1ccc(-c2cnc3c(-n4nncc4C(F)F)cc(C(=O)N[C@@H](C)C(=O)NNC(=O)OC(C)(C)C)cn23)s1.

What is the InChIKey of tert-butyl N-[[(2S)-2-[[8-[5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carbonyl]amino]propanoyl]amino]carbamate?

The InChIKey is UDORTRWWOSOWMP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H26F2N8O4S/c1-12-6-7-18(39-12)16-9-27-20-15(34-17(19(25)26)10-28-32-34)8-14(11-33(16)20)22(36)29-13(2)21(35)30-31-23(37)38-24(3,4)5/h6-11,13,19H,1-5H3,(H,29,36)(H,30,35)(H,31,37)/t13-/m0/s1.

What are the key properties of tert-butyl N-[[(2S)-2-[[8-[5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carbonyl]amino]propanoyl]amino]carbamate?

tert-butyl N-[[(2S)-2-[[8-[5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carbonyl]amino]propanoyl]amino]carbamate has a molecular weight of 560.59 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2S)-2-[[8-[5-(difluoromethyl)triazol-1-yl]-3-(5-methylthiophen-2-yl)imidazo[1,2-a]pyridine-6-carbonyl]amino]propanoyl]amino]carbamate is sourced from PubChem (CID 118167889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).