tert-butyl N-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]methyl]-N-(oxan-4-yl)carbamate

C32H37F3N6O3 — CID 130337888

About tert-butyl N-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]methyl]-N-(oxan-4-yl)carbamate

tert-butyl N-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]methyl]-N-(oxan-4-yl)carbamate (PubChem CID 130337888) has the molecular formula C32H37F3N6O3 and a molecular weight of 610.68 g/mol. Its IUPAC name is tert-butyl N-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]methyl]-N-(oxan-4-yl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]methyl]-N-(oxan-4-yl)carbamate
• PubChem CID: 130337888
• Molecular Formula: C32H37F3N6O3
• Molecular Weight: 610.68 g/mol
• Exact Mass: 610.29
• IUPAC Name: tert-butyl N-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]methyl]-N-(oxan-4-yl)carbamate
• SMILES: CC(C)(C)OC(=O)N(Cc1ccc2c(c1)nc(C#CCNc1ccc(C(C)(C)C#N)nc1)n2CC(F)(F)F)C1CCOCC1
• InChI: InChI=1S/C32H37F3N6O3/c1-30(2,3)44-29(42)40(24-12-15-43-16-13-24)19-22-8-10-26-25(17-22)39-28(41(26)21-32(33,34)35)7-6-14-37-23-9-11-27(38-18-23)31(4,5)20-36/h8-11,17-18,24,37H,12-16,19,21H2,1-5H3
• InChIKey: PHMIHVBVLISLJS-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 105.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.68
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]methyl]-N-(oxan-4-yl)carbamate?

The IUPAC name of tert-butyl N-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]methyl]-N-(oxan-4-yl)carbamate (CID 130337888) is tert-butyl N-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]methyl]-N-(oxan-4-yl)carbamate.

What is the SMILES notation for tert-butyl N-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]methyl]-N-(oxan-4-yl)carbamate?

The canonical SMILES for tert-butyl N-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]methyl]-N-(oxan-4-yl)carbamate is CC(C)(C)OC(=O)N(Cc1ccc2c(c1)nc(C#CCNc1ccc(C(C)(C)C#N)nc1)n2CC(F)(F)F)C1CCOCC1.

What is the InChIKey of tert-butyl N-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]methyl]-N-(oxan-4-yl)carbamate?

The InChIKey is PHMIHVBVLISLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N6O3/c1-30(2,3)44-29(42)40(24-12-15-43-16-13-24)19-22-8-10-26-25(17-22)39-28(41(26)21-32(33,34)35)7-6-14-37-23-9-11-27(38-18-23)31(4,5)20-36/h8-11,17-18,24,37H,12-16,19,21H2,1-5H3.

What are the key properties of tert-butyl N-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]methyl]-N-(oxan-4-yl)carbamate?

tert-butyl N-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]methyl]-N-(oxan-4-yl)carbamate has a molecular weight of 610.68 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]methyl]-N-(oxan-4-yl)carbamate is sourced from PubChem (CID 130337888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).