1-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea

C31H31F3N6O4 — CID 129191989

About 1-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea

1-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea (PubChem CID 129191989) has the molecular formula C31H31F3N6O4 and a molecular weight of 608.62 g/mol. Its IUPAC name is 1-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 129191989
• Molecular Formula: C31H31F3N6O4
• Molecular Weight: 608.62 g/mol
• Exact Mass: 608.24
• IUPAC Name: 1-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea
• SMILES: CN1CCN(c2ccc(NC(=O)N[C@@]34C[C@H]3[C@H]4c3cc(Oc4ccnc5c4CCC(=O)N5)ccc3O)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C31H31F3N6O4/c1-39-10-12-40(13-11-39)23-5-2-17(14-21(23)31(32,33)34)36-29(43)38-30-16-22(30)27(30)20-15-18(3-6-24(20)41)44-25-8-9-35-28-19(25)4-7-26(42)37-28/h2-3,5-6,8-9,14-15,22,27,41H,4,7,10-13,16H2,1H3,(H,35,37,42)(H2,36,38,43)/t22-,27+,30-/m0/s1
• InChIKey: MIGQONHKCLDZPM-OQTGDVNSSA-N
• XLogP: 4.91
• TPSA: 119.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.62
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea (CID 129191989) is 1-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea is CN1CCN(c2ccc(NC(=O)N[C@@]34C[C@H]3[C@H]4c3cc(Oc4ccnc5c4CCC(=O)N5)ccc3O)cc2C(F)(F)F)CC1.

What is the InChIKey of 1-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea?

The InChIKey is MIGQONHKCLDZPM-OQTGDVNSSA-N. The full InChI is InChI=1S/C31H31F3N6O4/c1-39-10-12-40(13-11-39)23-5-2-17(14-21(23)31(32,33)34)36-29(43)38-30-16-22(30)27(30)20-15-18(3-6-24(20)41)44-25-8-9-35-28-19(25)4-7-26(42)37-28/h2-3,5-6,8-9,14-15,22,27,41H,4,7,10-13,16H2,1H3,(H,35,37,42)(H2,36,38,43)/t22-,27+,30-/m0/s1.

What are the key properties of 1-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea?

1-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea has a molecular weight of 608.62 g/mol, XLogP of 4.91, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 129191989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).