1-[4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea

C31H30FN5O4 — CID 67202785

About 1-[4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea

1-[4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea (PubChem CID 67202785) has the molecular formula C31H30FN5O4 and a molecular weight of 555.61 g/mol. Its IUPAC name is 1-[4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea
• PubChem CID: 67202785
• Molecular Formula: C31H30FN5O4
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.23
• IUPAC Name: 1-[4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea
• SMILES: N#Cc1cc2c(Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)ccnc2cc1OC[C@@H](O)CN1CCCCC1
• InChI: InChI=1S/C31H30FN5O4/c32-22-4-6-23(7-5-22)35-31(39)36-24-8-10-26(11-9-24)41-29-12-13-34-28-17-30(21(18-33)16-27(28)29)40-20-25(38)19-37-14-2-1-3-15-37/h4-13,16-17,25,38H,1-3,14-15,19-20H2,(H2,35,36,39)/t25-/m0/s1
• InChIKey: RCEZLWQEEHKFDM-VWLOTQADSA-N
• XLogP: 5.91
• TPSA: 119.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea?

The IUPAC name of 1-[4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea (CID 67202785) is 1-[4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea.

What is the SMILES notation for 1-[4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea?

The canonical SMILES for 1-[4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea is N#Cc1cc2c(Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)ccnc2cc1OC[C@@H](O)CN1CCCCC1.

What is the InChIKey of 1-[4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea?

The InChIKey is RCEZLWQEEHKFDM-VWLOTQADSA-N. The full InChI is InChI=1S/C31H30FN5O4/c32-22-4-6-23(7-5-22)35-31(39)36-24-8-10-26(11-9-24)41-29-12-13-34-28-17-30(21(18-33)16-27(28)29)40-20-25(38)19-37-14-2-1-3-15-37/h4-13,16-17,25,38H,1-3,14-15,19-20H2,(H2,35,36,39)/t25-/m0/s1.

What are the key properties of 1-[4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea?

1-[4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea has a molecular weight of 555.61 g/mol, XLogP of 5.91, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 67202785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).