4-[2-[5-amino-2,3-difluoro-4-[(1-hydroxycyclobutyl)methylamino]phenyl]-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile

C28H28F3N5O2S — CID 174166034

About 4-[2-[5-amino-2,3-difluoro-4-[(1-hydroxycyclobutyl)methylamino]phenyl]-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile

4-[2-[5-amino-2,3-difluoro-4-[(1-hydroxycyclobutyl)methylamino]phenyl]-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 174166034) has the molecular formula C28H28F3N5O2S and a molecular weight of 555.63 g/mol. Its IUPAC name is 4-[2-[5-amino-2,3-difluoro-4-[(1-hydroxycyclobutyl)methylamino]phenyl]-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[5-amino-2,3-difluoro-4-[(1-hydroxycyclobutyl)methylamino]phenyl]-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile
• PubChem CID: 174166034
• Molecular Formula: C28H28F3N5O2S
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.19
• IUPAC Name: 4-[2-[5-amino-2,3-difluoro-4-[(1-hydroxycyclobutyl)methylamino]phenyl]-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile
• SMILES: N#Cc1ccc(-c2cc(C(=O)N3CCCC(N)C3)sc2-c2cc(N)c(NCC3(O)CCC3)c(F)c2F)cc1F
• InChI: InChI=1S/C28H28F3N5O2S/c29-20-9-15(4-5-16(20)12-32)18-11-22(27(37)36-8-1-3-17(33)13-36)39-26(18)19-10-21(34)25(24(31)23(19)30)35-14-28(38)6-2-7-28/h4-5,9-11,17,35,38H,1-3,6-8,13-14,33-34H2
• InChIKey: AQBLRYISZZYDKG-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 128.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-amino-2,3-difluoro-4-[(1-hydroxycyclobutyl)methylamino]phenyl]-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[2-[5-amino-2,3-difluoro-4-[(1-hydroxycyclobutyl)methylamino]phenyl]-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile (CID 174166034) is 4-[2-[5-amino-2,3-difluoro-4-[(1-hydroxycyclobutyl)methylamino]phenyl]-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[2-[5-amino-2,3-difluoro-4-[(1-hydroxycyclobutyl)methylamino]phenyl]-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[2-[5-amino-2,3-difluoro-4-[(1-hydroxycyclobutyl)methylamino]phenyl]-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cc(C(=O)N3CCCC(N)C3)sc2-c2cc(N)c(NCC3(O)CCC3)c(F)c2F)cc1F.

What is the InChIKey of 4-[2-[5-amino-2,3-difluoro-4-[(1-hydroxycyclobutyl)methylamino]phenyl]-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile?

The InChIKey is AQBLRYISZZYDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2S/c29-20-9-15(4-5-16(20)12-32)18-11-22(27(37)36-8-1-3-17(33)13-36)39-26(18)19-10-21(34)25(24(31)23(19)30)35-14-28(38)6-2-7-28/h4-5,9-11,17,35,38H,1-3,6-8,13-14,33-34H2.

What are the key properties of 4-[2-[5-amino-2,3-difluoro-4-[(1-hydroxycyclobutyl)methylamino]phenyl]-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile?

4-[2-[5-amino-2,3-difluoro-4-[(1-hydroxycyclobutyl)methylamino]phenyl]-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 555.63 g/mol, XLogP of 4.84, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-amino-2,3-difluoro-4-[(1-hydroxycyclobutyl)methylamino]phenyl]-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 174166034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).