[(2S)-pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate;bis(2,2,2-trifluoroacetic acid)

C36H43F6N7O7 — CID 155271628

About [(2S)-pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate;bis(2,2,2-trifluoroacetic acid)

[(2S)-pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155271628) has the molecular formula C36H43F6N7O7 and a molecular weight of 799.77 g/mol. Its IUPAC name is [(2S)-pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [(2S)-pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155271628
• Molecular Formula: C36H43F6N7O7
• Molecular Weight: 799.77 g/mol
• Exact Mass: 799.31
• IUPAC Name: [(2S)-pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1c(-c2c(C(C)C)c3cc(C4CCN(CC(N)=O)CC4)ccc3n2C(=O)OC[C@@H]2CCCN2)cn2ncnc2c1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H41N7O3.2C2HF3O2/c1-19(2)29-25-14-23(22-9-12-37(13-10-22)16-28(33)40)7-8-27(25)39(32(41)42-17-24-6-5-11-34-24)30(29)26-15-38-31(35-18-36-38)21(4)20(26)3;2*3-2(4,5)1(6)7/h7-8,14-15,18-19,22,24,34H,5-6,9-13,16-17H2,1-4H3,(H2,33,40);2*(H,6,7)/t24-;;/m0../s1
• InChIKey: UGGMQVYWDSWNLY-ASMAMLKCSA-N
• XLogP: 5.76
• TPSA: 194.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.77
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2S)-pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [(2S)-pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 155271628) is [(2S)-pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [(2S)-pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [(2S)-pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate;bis(2,2,2-trifluoroacetic acid) is Cc1c(-c2c(C(C)C)c3cc(C4CCN(CC(N)=O)CC4)ccc3n2C(=O)OC[C@@H]2CCCN2)cn2ncnc2c1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [(2S)-pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is UGGMQVYWDSWNLY-ASMAMLKCSA-N. The full InChI is InChI=1S/C32H41N7O3.2C2HF3O2/c1-19(2)29-25-14-23(22-9-12-37(13-10-22)16-28(33)40)7-8-27(25)39(32(41)42-17-24-6-5-11-34-24)30(29)26-15-38-31(35-18-36-38)21(4)20(26)3;2*3-2(4,5)1(6)7/h7-8,14-15,18-19,22,24,34H,5-6,9-13,16-17H2,1-4H3,(H2,33,40);2*(H,6,7)/t24-;;/m0../s1.

What are the key properties of [(2S)-pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate;bis(2,2,2-trifluoroacetic acid)?

[(2S)-pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 799.77 g/mol, XLogP of 5.76, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-pyrrolidin-2-yl]methyl 5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-ylindole-1-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155271628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).