tert-butyl 4-[4-(4-cyano-3-fluorophenyl)-5-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]thiophene-2-carbonyl]-1,4-diazepane-1-carboxylate

C33H33F3N6O4S — CID 171735117

About tert-butyl 4-[4-(4-cyano-3-fluorophenyl)-5-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]thiophene-2-carbonyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[4-(4-cyano-3-fluorophenyl)-5-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]thiophene-2-carbonyl]-1,4-diazepane-1-carboxylate (PubChem CID 171735117) has the molecular formula C33H33F3N6O4S and a molecular weight of 666.73 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-cyano-3-fluorophenyl)-5-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]thiophene-2-carbonyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-(4-cyano-3-fluorophenyl)-5-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]thiophene-2-carbonyl]-1,4-diazepane-1-carboxylate
• PubChem CID: 171735117
• Molecular Formula: C33H33F3N6O4S
• Molecular Weight: 666.73 g/mol
• Exact Mass: 666.22
• IUPAC Name: tert-butyl 4-[4-(4-cyano-3-fluorophenyl)-5-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]thiophene-2-carbonyl]-1,4-diazepane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCN(C(=O)c2cc(-c3ccc(C#N)c(F)c3)c(-c3cc4nnn(CC5(O)CCC5)c4c(F)c3F)s2)CC1
• InChI: InChI=1S/C33H33F3N6O4S/c1-32(2,3)46-31(44)41-11-5-10-40(12-13-41)30(43)25-16-21(19-6-7-20(17-37)23(34)14-19)29(47-25)22-15-24-28(27(36)26(22)35)42(39-38-24)18-33(45)8-4-9-33/h6-7,14-16,45H,4-5,8-13,18H2,1-3H3
• InChIKey: YFDLGQIDPUOXQY-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 124.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.73
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-cyano-3-fluorophenyl)-5-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]thiophene-2-carbonyl]-1,4-diazepane-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-(4-cyano-3-fluorophenyl)-5-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]thiophene-2-carbonyl]-1,4-diazepane-1-carboxylate (CID 171735117) is tert-butyl 4-[4-(4-cyano-3-fluorophenyl)-5-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]thiophene-2-carbonyl]-1,4-diazepane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-(4-cyano-3-fluorophenyl)-5-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]thiophene-2-carbonyl]-1,4-diazepane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-(4-cyano-3-fluorophenyl)-5-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]thiophene-2-carbonyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)c2cc(-c3ccc(C#N)c(F)c3)c(-c3cc4nnn(CC5(O)CCC5)c4c(F)c3F)s2)CC1.

What is the InChIKey of tert-butyl 4-[4-(4-cyano-3-fluorophenyl)-5-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]thiophene-2-carbonyl]-1,4-diazepane-1-carboxylate?

The InChIKey is YFDLGQIDPUOXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O4S/c1-32(2,3)46-31(44)41-11-5-10-40(12-13-41)30(43)25-16-21(19-6-7-20(17-37)23(34)14-19)29(47-25)22-15-24-28(27(36)26(22)35)42(39-38-24)18-33(45)8-4-9-33/h6-7,14-16,45H,4-5,8-13,18H2,1-3H3.

What are the key properties of tert-butyl 4-[4-(4-cyano-3-fluorophenyl)-5-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]thiophene-2-carbonyl]-1,4-diazepane-1-carboxylate?

tert-butyl 4-[4-(4-cyano-3-fluorophenyl)-5-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]thiophene-2-carbonyl]-1,4-diazepane-1-carboxylate has a molecular weight of 666.73 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(4-cyano-3-fluorophenyl)-5-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]thiophene-2-carbonyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 171735117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).