tert-butyl N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]carbamate

C36H40F3N5O4S — CID 157047838

About tert-butyl N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]carbamate

tert-butyl N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]carbamate (PubChem CID 157047838) has the molecular formula C36H40F3N5O4S and a molecular weight of 695.81 g/mol. Its IUPAC name is tert-butyl N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]carbamate
• PubChem CID: 157047838
• Molecular Formula: C36H40F3N5O4S
• Molecular Weight: 695.81 g/mol
• Exact Mass: 695.28
• IUPAC Name: tert-butyl N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(Cc1ccc(-c2cc3c(NC4CCS(=O)(=O)CC4)cccc3n2CC(F)(F)F)cc1)c1ccc(C(C)(C)C#N)nc1
• InChI: InChI=1S/C36H40F3N5O4S/c1-34(2,3)48-33(45)43(27-13-14-32(41-20-27)35(4,5)22-40)21-24-9-11-25(12-10-24)31-19-28-29(42-26-15-17-49(46,47)18-16-26)7-6-8-30(28)44(31)23-36(37,38)39/h6-14,19-20,26,42H,15-18,21,23H2,1-5H3
• InChIKey: ZCBDYJUJUHELKF-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 117.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.81
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]carbamate (CID 157047838) is tert-butyl N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(-c2cc3c(NC4CCS(=O)(=O)CC4)cccc3n2CC(F)(F)F)cc1)c1ccc(C(C)(C)C#N)nc1.

What is the InChIKey of tert-butyl N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]carbamate?

The InChIKey is ZCBDYJUJUHELKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F3N5O4S/c1-34(2,3)48-33(45)43(27-13-14-32(41-20-27)35(4,5)22-40)21-24-9-11-25(12-10-24)31-19-28-29(42-26-15-17-49(46,47)18-16-26)7-6-8-30(28)44(31)23-36(37,38)39/h6-14,19-20,26,42H,15-18,21,23H2,1-5H3.

What are the key properties of tert-butyl N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]carbamate?

tert-butyl N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]carbamate has a molecular weight of 695.81 g/mol, XLogP of 8.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 157047838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).