1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]methyl]urea

C34H30F3N5O2S — CID 130187805

About 1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]methyl]urea

1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]methyl]urea (PubChem CID 130187805) has the molecular formula C34H30F3N5O2S and a molecular weight of 629.71 g/mol. Its IUPAC name is 1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]methyl]urea
• PubChem CID: 130187805
• Molecular Formula: C34H30F3N5O2S
• Molecular Weight: 629.71 g/mol
• Exact Mass: 629.21
• IUPAC Name: 1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]methyl]urea
• SMILES: Nc1ccc(CNC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc(-c4ccc(F)cc4)c3s2)cn1
• InChI: InChI=1S/C34H30F3N5O2S/c35-27-8-6-23(7-9-27)29-17-25(22-2-4-24(5-3-22)32(43)42-13-11-34(36,37)12-14-42)15-26-16-28(45-31(26)29)20-41-33(44)40-19-21-1-10-30(38)39-18-21/h1-10,15-18H,11-14,19-20H2,(H2,38,39)(H2,40,41,44)
• InChIKey: OZTSIYZNEMGNOI-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 100.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.71
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]methyl]urea?

The IUPAC name of 1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]methyl]urea (CID 130187805) is 1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]methyl]urea.

What is the SMILES notation for 1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]methyl]urea?

The canonical SMILES for 1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]methyl]urea is Nc1ccc(CNC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc(-c4ccc(F)cc4)c3s2)cn1.

What is the InChIKey of 1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]methyl]urea?

The InChIKey is OZTSIYZNEMGNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N5O2S/c35-27-8-6-23(7-9-27)29-17-25(22-2-4-24(5-3-22)32(43)42-13-11-34(36,37)12-14-42)15-26-16-28(45-31(26)29)20-41-33(44)40-19-21-1-10-30(38)39-18-21/h1-10,15-18H,11-14,19-20H2,(H2,38,39)(H2,40,41,44).

What are the key properties of 1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]methyl]urea?

1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]methyl]urea has a molecular weight of 629.71 g/mol, XLogP of 7.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-amino-3-pyridinyl)methyl]-3-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzothiophen-2-yl]methyl]urea is sourced from PubChem (CID 130187805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).