tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-8-[(2R)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate

C30H34F4N6O4 — CID 86707494

About tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-8-[(2R)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-8-[(2R)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate (PubChem CID 86707494) has the molecular formula C30H34F4N6O4 and a molecular weight of 618.63 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-8-[(2R)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-8-[(2R)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 86707494
• Molecular Formula: C30H34F4N6O4
• Molecular Weight: 618.63 g/mol
• Exact Mass: 618.26
• IUPAC Name: tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-8-[(2R)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate
• SMILES: COC[C@@H](C)Oc1cc(F)cc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](NC(=O)OC(C)(C)C)C5)C(F)(F)F)cn34)nc12
• InChI: InChI=1S/C30H34F4N6O4/c1-17(16-42-5)43-23-13-20(31)12-18-6-8-22(36-25(18)23)27-38-37-24-9-7-19(14-40(24)27)26(30(32,33)34)39-11-10-21(15-39)35-28(41)44-29(2,3)4/h6-9,12-14,17,21,26H,10-11,15-16H2,1-5H3,(H,35,41)/t17-,21+,26-/m1/s1
• InChIKey: VAEIVLVTGOWSTD-FQHLQPMKSA-N
• XLogP: 5.70
• TPSA: 103.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.63
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-8-[(2R)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-8-[(2R)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate (CID 86707494) is tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-8-[(2R)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-8-[(2R)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-8-[(2R)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate is COC[C@@H](C)Oc1cc(F)cc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](NC(=O)OC(C)(C)C)C5)C(F)(F)F)cn34)nc12.

What is the InChIKey of tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-8-[(2R)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate?

The InChIKey is VAEIVLVTGOWSTD-FQHLQPMKSA-N. The full InChI is InChI=1S/C30H34F4N6O4/c1-17(16-42-5)43-23-13-20(31)12-18-6-8-22(36-25(18)23)27-38-37-24-9-7-19(14-40(24)27)26(30(32,33)34)39-11-10-21(15-39)35-28(41)44-29(2,3)4/h6-9,12-14,17,21,26H,10-11,15-16H2,1-5H3,(H,35,41)/t17-,21+,26-/m1/s1.

What are the key properties of tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-8-[(2R)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-8-[(2R)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 618.63 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-8-[(2R)-1-methoxypropan-2-yl]oxyquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 86707494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).