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

C27H28F4N6O3 — CID 86707449

About tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-8-methoxyquinolin-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-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate (PubChem CID 86707449) has the molecular formula C27H28F4N6O3 and a molecular weight of 560.55 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-8-methoxyquinolin-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-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 86707449
• Molecular Formula: C27H28F4N6O3
• Molecular Weight: 560.55 g/mol
• Exact Mass: 560.22
• IUPAC Name: tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-8-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate
• SMILES: COc1cc(F)cc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](NC(=O)OC(C)(C)C)C5)C(F)(F)F)cn34)nc12
• InChI: InChI=1S/C27H28F4N6O3/c1-26(2,3)40-25(38)32-18-9-10-36(14-18)23(27(29,30)31)16-6-8-21-34-35-24(37(21)13-16)19-7-5-15-11-17(28)12-20(39-4)22(15)33-19/h5-8,11-13,18,23H,9-10,14H2,1-4H3,(H,32,38)/t18-,23+/m0/s1
• InChIKey: MRJXLGQRXNIDIZ-FDDCHVKYSA-N
• XLogP: 5.29
• TPSA: 93.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.55
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-8-methoxyquinolin-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-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate (CID 86707449) is tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-8-methoxyquinolin-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-methoxyquinolin-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-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate is COc1cc(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-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate?

The InChIKey is MRJXLGQRXNIDIZ-FDDCHVKYSA-N. The full InChI is InChI=1S/C27H28F4N6O3/c1-26(2,3)40-25(38)32-18-9-10-36(14-18)23(27(29,30)31)16-6-8-21-34-35-24(37(21)13-16)19-7-5-15-11-17(28)12-20(39-4)22(15)33-19/h5-8,11-13,18,23H,9-10,14H2,1-4H3,(H,32,38)/t18-,23+/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-8-methoxyquinolin-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-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 560.55 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-methoxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 86707449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).