N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide

C31H28F5N4O3+ — CID 59581294

About N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide

N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide (PubChem CID 59581294) has the molecular formula C31H28F5N4O3+ and a molecular weight of 599.58 g/mol. Its IUPAC name is N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide
• PubChem CID: 59581294
• Molecular Formula: C31H28F5N4O3+
• Molecular Weight: 599.58 g/mol
• Exact Mass: 599.21
• IUPAC Name: N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide
• SMILES: C[C@H](c1cc(F)cc(F)c1)N(CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2[nH+]cccc21)C(=O)C1(C(F)(F)F)CCC1
• InChI: InChI=1S/C31H27F5N4O3/c1-17(19-10-21(32)13-22(33)11-19)40(28(43)30(7-3-8-30)31(34,35)36)16-25(41)38-23-6-5-18-14-29(15-20(18)12-23)24-4-2-9-37-26(24)39-27(29)42/h2,4-6,9-13,17H,3,7-8,14-16H2,1H3,(H,38,41)(H,37,39,42)/p+1/t17-,29-/m1/s1
• InChIKey: JZQAJKQKYPURDR-CQGGRAHPSA-O
• XLogP: 5.03
• TPSA: 92.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.58
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide?

The IUPAC name of N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide (CID 59581294) is N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide.

What is the SMILES notation for N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide?

The canonical SMILES for N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide is C[C@H](c1cc(F)cc(F)c1)N(CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2[nH+]cccc21)C(=O)C1(C(F)(F)F)CCC1.

What is the InChIKey of N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide?

The InChIKey is JZQAJKQKYPURDR-CQGGRAHPSA-O. The full InChI is InChI=1S/C31H27F5N4O3/c1-17(19-10-21(32)13-22(33)11-19)40(28(43)30(7-3-8-30)31(34,35)36)16-25(41)38-23-6-5-18-14-29(15-20(18)12-23)24-4-2-9-37-26(24)39-27(29)42/h2,4-6,9-13,17H,3,7-8,14-16H2,1H3,(H,38,41)(H,37,39,42)/p+1/t17-,29-/m1/s1.

What are the key properties of N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide?

N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide has a molecular weight of 599.58 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(3,5-difluorophenyl)ethyl]-N-[2-oxo-2-[[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-yl]amino]ethyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 59581294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).