tert-butyl N-[carbamothioyl-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]amino]carbamate

C27H25F4N5O4S — CID 139465321

About tert-butyl N-[carbamothioyl-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]amino]carbamate

tert-butyl N-[carbamothioyl-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]amino]carbamate (PubChem CID 139465321) has the molecular formula C27H25F4N5O4S and a molecular weight of 591.59 g/mol. Its IUPAC name is tert-butyl N-[carbamothioyl-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[carbamothioyl-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]amino]carbamate
• PubChem CID: 139465321
• Molecular Formula: C27H25F4N5O4S
• Molecular Weight: 591.59 g/mol
• Exact Mass: 591.16
• IUPAC Name: tert-butyl N-[carbamothioyl-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]amino]carbamate
• SMILES: CC(C)(C)OC(=O)NN(CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Oc2ccc(C#N)cc2)cn1)C(N)=S
• InChI: InChI=1S/C27H25F4N5O4S/c1-25(2,3)40-24(37)35-36(23(33)41)15-26(38,20-10-6-17(28)12-21(20)29)27(30,31)22-11-9-19(14-34-22)39-18-7-4-16(13-32)5-8-18/h4-12,14,38H,15H2,1-3H3,(H2,33,41)(H,35,37)
• InChIKey: SMOSSVAEUSPNLT-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 133.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.59
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[carbamothioyl-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]amino]carbamate?

The IUPAC name of tert-butyl N-[carbamothioyl-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]amino]carbamate (CID 139465321) is tert-butyl N-[carbamothioyl-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]amino]carbamate.

What is the SMILES notation for tert-butyl N-[carbamothioyl-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]amino]carbamate?

The canonical SMILES for tert-butyl N-[carbamothioyl-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]amino]carbamate is CC(C)(C)OC(=O)NN(CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Oc2ccc(C#N)cc2)cn1)C(N)=S.

What is the InChIKey of tert-butyl N-[carbamothioyl-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]amino]carbamate?

The InChIKey is SMOSSVAEUSPNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N5O4S/c1-25(2,3)40-24(37)35-36(23(33)41)15-26(38,20-10-6-17(28)12-21(20)29)27(30,31)22-11-9-19(14-34-22)39-18-7-4-16(13-32)5-8-18/h4-12,14,38H,15H2,1-3H3,(H2,33,41)(H,35,37).

What are the key properties of tert-butyl N-[carbamothioyl-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]amino]carbamate?

tert-butyl N-[carbamothioyl-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]amino]carbamate has a molecular weight of 591.59 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[carbamothioyl-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]amino]carbamate is sourced from PubChem (CID 139465321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).