N-[1-cyano-3-[2-fluoro-4-[5-(4-propan-2-ylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]propyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C29H36FN5O2S — CID 123912712

About N-[1-cyano-3-[2-fluoro-4-[5-(4-propan-2-ylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]propyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

N-[1-cyano-3-[2-fluoro-4-[5-(4-propan-2-ylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]propyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 123912712) has the molecular formula C29H36FN5O2S and a molecular weight of 537.71 g/mol. Its IUPAC name is N-[1-cyano-3-[2-fluoro-4-[5-(4-propan-2-ylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]propyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyano-3-[2-fluoro-4-[5-(4-propan-2-ylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]propyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 123912712
• Molecular Formula: C29H36FN5O2S
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.26
• IUPAC Name: N-[1-cyano-3-[2-fluoro-4-[5-(4-propan-2-ylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]propyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• SMILES: CC(C)N1CCN(C(=O)c2cc(-c3ccc(CCC(C#N)NC(=O)C4NC5CCC4C5)c(F)c3)cs2)CC1
• InChI: InChI=1S/C29H36FN5O2S/c1-18(2)34-9-11-35(12-10-34)29(37)26-15-22(17-38-26)20-4-3-19(25(30)14-20)5-8-24(16-31)33-28(36)27-21-6-7-23(13-21)32-27/h3-4,14-15,17-18,21,23-24,27,32H,5-13H2,1-2H3,(H,33,36)
• InChIKey: NRZRUSFYESMGPN-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 88.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-3-[2-fluoro-4-[5-(4-propan-2-ylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]propyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of N-[1-cyano-3-[2-fluoro-4-[5-(4-propan-2-ylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]propyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 123912712) is N-[1-cyano-3-[2-fluoro-4-[5-(4-propan-2-ylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]propyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for N-[1-cyano-3-[2-fluoro-4-[5-(4-propan-2-ylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]propyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for N-[1-cyano-3-[2-fluoro-4-[5-(4-propan-2-ylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]propyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC(C)N1CCN(C(=O)c2cc(-c3ccc(CCC(C#N)NC(=O)C4NC5CCC4C5)c(F)c3)cs2)CC1.

What is the InChIKey of N-[1-cyano-3-[2-fluoro-4-[5-(4-propan-2-ylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]propyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is NRZRUSFYESMGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O2S/c1-18(2)34-9-11-35(12-10-34)29(37)26-15-22(17-38-26)20-4-3-19(25(30)14-20)5-8-24(16-31)33-28(36)27-21-6-7-23(13-21)32-27/h3-4,14-15,17-18,21,23-24,27,32H,5-13H2,1-2H3,(H,33,36).

What are the key properties of N-[1-cyano-3-[2-fluoro-4-[5-(4-propan-2-ylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]propyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

N-[1-cyano-3-[2-fluoro-4-[5-(4-propan-2-ylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]propyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 537.71 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyano-3-[2-fluoro-4-[5-(4-propan-2-ylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]propyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 123912712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).