5-[(1R)-2-[2-[2,6-difluoro-3-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid)

C38H40F8N4O9S — CID 172820930

About 5-[(1R)-2-[2-[2,6-difluoro-3-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid)

5-[(1R)-2-[2-[2,6-difluoro-3-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 172820930) has the molecular formula C38H40F8N4O9S and a molecular weight of 880.81 g/mol. Its IUPAC name is 5-[(1R)-2-[2-[2,6-difluoro-3-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-[(1R)-2-[2-[2,6-difluoro-3-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 172820930
• Molecular Formula: C38H40F8N4O9S
• Molecular Weight: 880.81 g/mol
• Exact Mass: 880.24
• IUPAC Name: 5-[(1R)-2-[2-[2,6-difluoro-3-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(C(=O)N2CCOC3(CCN(Cc4ccc(F)c(CCNC[C@H](O)c5ccc(O)c6[nH]c(=O)ccc56)c4F)CC3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H38F2N4O5S.2C2HF3O2/c1-21-2-8-29(46-21)33(44)40-16-17-45-34(20-40)11-14-39(15-12-34)19-22-3-6-26(35)25(31(22)36)10-13-37-18-28(42)23-4-7-27(41)32-24(23)5-9-30(43)38-32;2*3-2(4,5)1(6)7/h2-9,28,37,41-42H,10-20H2,1H3,(H,38,43);2*(H,6,7)/t28-;;/m0../s1
• InChIKey: UFDMWVBLAGQAJM-ZXVJYWQYSA-N
• XLogP: 5.52
• TPSA: 192.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.81
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[2-[2,6-difluoro-3-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-[(1R)-2-[2-[2,6-difluoro-3-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid) (CID 172820930) is 5-[(1R)-2-[2-[2,6-difluoro-3-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-[(1R)-2-[2-[2,6-difluoro-3-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-[(1R)-2-[2-[2,6-difluoro-3-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(C(=O)N2CCOC3(CCN(Cc4ccc(F)c(CCNC[C@H](O)c5ccc(O)c6[nH]c(=O)ccc56)c4F)CC3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(1R)-2-[2-[2,6-difluoro-3-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is UFDMWVBLAGQAJM-ZXVJYWQYSA-N. The full InChI is InChI=1S/C34H38F2N4O5S.2C2HF3O2/c1-21-2-8-29(46-21)33(44)40-16-17-45-34(20-40)11-14-39(15-12-34)19-22-3-6-26(35)25(31(22)36)10-13-37-18-28(42)23-4-7-27(41)32-24(23)5-9-30(43)38-32;2*3-2(4,5)1(6)7/h2-9,28,37,41-42H,10-20H2,1H3,(H,38,43);2*(H,6,7)/t28-;;/m0../s1.

What are the key properties of 5-[(1R)-2-[2-[2,6-difluoro-3-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid)?

5-[(1R)-2-[2-[2,6-difluoro-3-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 880.81 g/mol, XLogP of 5.52, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-2-[2-[2,6-difluoro-3-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 172820930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).