tert-butyl 3-[4-[[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamoyl]triazol-2-yl]pyrrolidine-1-carboxylate

C26H29ClF3N7O5 — CID 129164747

About tert-butyl 3-[4-[[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamoyl]triazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-[[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamoyl]triazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 129164747) has the molecular formula C26H29ClF3N7O5 and a molecular weight of 612.01 g/mol. Its IUPAC name is tert-butyl 3-[4-[[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamoyl]triazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamoyl]triazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 129164747
• Molecular Formula: C26H29ClF3N7O5
• Molecular Weight: 612.01 g/mol
• Exact Mass: 611.19
• IUPAC Name: tert-butyl 3-[4-[[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamoyl]triazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2ncc(C(=O)N[C@@H](Cc3ccc(OC(F)(F)F)c(Cl)c3)C(=O)NC3(C#N)CC3)n2)C1
• InChI: InChI=1S/C26H29ClF3N7O5/c1-24(2,3)42-23(40)36-9-6-16(13-36)37-32-12-19(35-37)21(38)33-18(22(39)34-25(14-31)7-8-25)11-15-4-5-20(17(27)10-15)41-26(28,29)30/h4-5,10,12,16,18H,6-9,11,13H2,1-3H3,(H,33,38)(H,34,39)/t16?,18-/m0/s1
• InChIKey: JFHZQWILVUOYNX-DAFXYXGESA-N
• XLogP: 3.53
• TPSA: 151.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.01
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamoyl]triazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamoyl]triazol-2-yl]pyrrolidine-1-carboxylate (CID 129164747) is tert-butyl 3-[4-[[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamoyl]triazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamoyl]triazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamoyl]triazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ncc(C(=O)N[C@@H](Cc3ccc(OC(F)(F)F)c(Cl)c3)C(=O)NC3(C#N)CC3)n2)C1.

What is the InChIKey of tert-butyl 3-[4-[[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamoyl]triazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is JFHZQWILVUOYNX-DAFXYXGESA-N. The full InChI is InChI=1S/C26H29ClF3N7O5/c1-24(2,3)42-23(40)36-9-6-16(13-36)37-32-12-19(35-37)21(38)33-18(22(39)34-25(14-31)7-8-25)11-15-4-5-20(17(27)10-15)41-26(28,29)30/h4-5,10,12,16,18H,6-9,11,13H2,1-3H3,(H,33,38)(H,34,39)/t16?,18-/m0/s1.

What are the key properties of tert-butyl 3-[4-[[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamoyl]triazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 3-[4-[[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamoyl]triazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 612.01 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[[(2S)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]carbamoyl]triazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129164747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).