tert-butyl (2S,4S)-4-[4-(3-amino-1H-indazol-6-yl)triazol-1-yl]-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

C26H26ClF3N8O3 — CID 164519500

IUPACtert-butyl (2S,4S)-4-[4-(3-amino-1H-indazol-6-yl)triazol-1-yl]-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc4c(N)n[nH]c4c3)nn2)C[C@H]1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H26ClF3N8O3/c1-25(2,3)41-24(40)37-11-15(10-21(37)23(39)32-14-5-7-18(27)17(9-14)26(28,29)30)38-12-20(34-36-38)13-4-6-16-19(8-13)33-35-22(16)31/h4-9,12,15,21H,10-11H2,1-3H3,(H,32,39)(H3,31,33,35)/t15-,21-/m0/s1
InChIKeyOHHSWQIUXWNAGL-BTYIYWSLSA-N
MW590.99 g/mol
LogP5.26
Rot. Bonds4

About tert-butyl (2S,4S)-4-[4-(3-amino-1H-indazol-6-yl)triazol-1-yl]-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-[4-(3-amino-1H-indazol-6-yl)triazol-1-yl]-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 164519500) has the molecular formula C26H26ClF3N8O3 and a molecular weight of 590.99 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[4-(3-amino-1H-indazol-6-yl)triazol-1-yl]-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[4-(3-amino-1H-indazol-6-yl)triazol-1-yl]-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID164519500
Molecular FormulaC26H26ClF3N8O3
Molecular Weight590.99 g/mol
Exact Mass590.18
IUPAC Nametert-butyl (2S,4S)-4-[4-(3-amino-1H-indazol-6-yl)triazol-1-yl]-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc4c(N)n[nH]c4c3)nn2)C[C@H]1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H26ClF3N8O3/c1-25(2,3)41-24(40)37-11-15(10-21(37)23(39)32-14-5-7-18(27)17(9-14)26(28,29)30)38-12-20(34-36-38)13-4-6-16-19(8-13)33-35-22(16)31/h4-9,12,15,21H,10-11H2,1-3H3,(H,32,39)(H3,31,33,35)/t15-,21-/m0/s1
InChIKeyOHHSWQIUXWNAGL-BTYIYWSLSA-N
XLogP5.26
TPSA144.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.99
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[4-(3-amino-1H-indazol-6-yl)triazol-1-yl]-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[4-(3-amino-1H-indazol-6-yl)triazol-1-yl]-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 164519500) is tert-butyl (2S,4S)-4-[4-(3-amino-1H-indazol-6-yl)triazol-1-yl]-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[4-(3-amino-1H-indazol-6-yl)triazol-1-yl]-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[4-(3-amino-1H-indazol-6-yl)triazol-1-yl]-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc4c(N)n[nH]c4c3)nn2)C[C@H]1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (2S,4S)-4-[4-(3-amino-1H-indazol-6-yl)triazol-1-yl]-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is OHHSWQIUXWNAGL-BTYIYWSLSA-N. The full InChI is InChI=1S/C26H26ClF3N8O3/c1-25(2,3)41-24(40)37-11-15(10-21(37)23(39)32-14-5-7-18(27)17(9-14)26(28,29)30)38-12-20(34-36-38)13-4-6-16-19(8-13)33-35-22(16)31/h4-9,12,15,21H,10-11H2,1-3H3,(H,32,39)(H3,31,33,35)/t15-,21-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[4-(3-amino-1H-indazol-6-yl)triazol-1-yl]-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-[4-(3-amino-1H-indazol-6-yl)triazol-1-yl]-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 590.99 g/mol, XLogP of 5.26, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[4-(3-amino-1H-indazol-6-yl)triazol-1-yl]-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164519500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).