tert-butyl N-[4-[[1-(cyclopropylmethyl)-5-[1-[(2,2,2-trifluoroacetyl)amino]-1λ3,4-iodazepan-4-yl]pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamate

C29H34F4IN7O4S — CID 162546105

About tert-butyl N-[4-[[1-(cyclopropylmethyl)-5-[1-[(2,2,2-trifluoroacetyl)amino]-1λ3,4-iodazepan-4-yl]pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamate

tert-butyl N-[4-[[1-(cyclopropylmethyl)-5-[1-[(2,2,2-trifluoroacetyl)amino]-1λ3,4-iodazepan-4-yl]pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamate (PubChem CID 162546105) has the molecular formula C29H34F4IN7O4S and a molecular weight of 779.60 g/mol. Its IUPAC name is tert-butyl N-[4-[[1-(cyclopropylmethyl)-5-[1-[(2,2,2-trifluoroacetyl)amino]-1λ3,4-iodazepan-4-yl]pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[1-(cyclopropylmethyl)-5-[1-[(2,2,2-trifluoroacetyl)amino]-1λ3,4-iodazepan-4-yl]pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamate
• PubChem CID: 162546105
• Molecular Formula: C29H34F4IN7O4S
• Molecular Weight: 779.60 g/mol
• Exact Mass: 779.14
• IUPAC Name: tert-butyl N-[4-[[1-(cyclopropylmethyl)-5-[1-[(2,2,2-trifluoroacetyl)amino]-1λ3,4-iodazepan-4-yl]pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1sc(-c2ccccc2F)nc1C(=O)Nc1cnn(CC2CC2)c1N1CCCI(NC(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C29H34F4IN7O4S/c1-28(2,3)45-27(44)38-24-21(37-23(46-24)18-7-4-5-8-19(18)30)22(42)36-20-15-35-41(16-17-9-10-17)25(20)40-13-6-11-34(12-14-40)39-26(43)29(31,32)33/h4-5,7-8,15,17H,6,9-14,16H2,1-3H3,(H,36,42)(H,38,44)(H,39,43)
• InChIKey: RGLVKPIEDIWBCN-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 130.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.60
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[1-(cyclopropylmethyl)-5-[1-[(2,2,2-trifluoroacetyl)amino]-1λ3,4-iodazepan-4-yl]pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[[1-(cyclopropylmethyl)-5-[1-[(2,2,2-trifluoroacetyl)amino]-1λ3,4-iodazepan-4-yl]pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamate (CID 162546105) is tert-butyl N-[4-[[1-(cyclopropylmethyl)-5-[1-[(2,2,2-trifluoroacetyl)amino]-1λ3,4-iodazepan-4-yl]pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[1-(cyclopropylmethyl)-5-[1-[(2,2,2-trifluoroacetyl)amino]-1λ3,4-iodazepan-4-yl]pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[1-(cyclopropylmethyl)-5-[1-[(2,2,2-trifluoroacetyl)amino]-1λ3,4-iodazepan-4-yl]pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1sc(-c2ccccc2F)nc1C(=O)Nc1cnn(CC2CC2)c1N1CCCI(NC(=O)C(F)(F)F)CC1.

What is the InChIKey of tert-butyl N-[4-[[1-(cyclopropylmethyl)-5-[1-[(2,2,2-trifluoroacetyl)amino]-1λ3,4-iodazepan-4-yl]pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamate?

The InChIKey is RGLVKPIEDIWBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F4IN7O4S/c1-28(2,3)45-27(44)38-24-21(37-23(46-24)18-7-4-5-8-19(18)30)22(42)36-20-15-35-41(16-17-9-10-17)25(20)40-13-6-11-34(12-14-40)39-26(43)29(31,32)33/h4-5,7-8,15,17H,6,9-14,16H2,1-3H3,(H,36,42)(H,38,44)(H,39,43).

What are the key properties of tert-butyl N-[4-[[1-(cyclopropylmethyl)-5-[1-[(2,2,2-trifluoroacetyl)amino]-1λ3,4-iodazepan-4-yl]pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamate?

tert-butyl N-[4-[[1-(cyclopropylmethyl)-5-[1-[(2,2,2-trifluoroacetyl)amino]-1λ3,4-iodazepan-4-yl]pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamate has a molecular weight of 779.60 g/mol, XLogP of 6.47, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[1-(cyclopropylmethyl)-5-[1-[(2,2,2-trifluoroacetyl)amino]-1λ3,4-iodazepan-4-yl]pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 162546105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).