(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C26H28FN5O3S — CID 90430672

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430672) has the molecular formula C26H28FN5O3S and a molecular weight of 509.61 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 90430672
• Molecular Formula: C26H28FN5O3S
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.19
• IUPAC Name: (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• SMILES: CN1CCN(C(=O)c2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cs2)CC1=O
• InChI: InChI=1S/C26H28FN5O3S/c1-31-6-7-32(13-23(31)33)26(35)22-11-18(14-36-22)15-2-3-16(21(27)10-15)8-20(12-28)30-25(34)24-17-4-5-19(9-17)29-24/h2-3,10-11,14,17,19-20,24,29H,4-9,13H2,1H3,(H,30,34)/t17-,19+,20-,24-/m0/s1
• InChIKey: GZYHERLOGHRBJT-GHCZAOPSSA-N
• XLogP: 2.16
• TPSA: 105.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430672) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CN1CCN(C(=O)c2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cs2)CC1=O.

What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is GZYHERLOGHRBJT-GHCZAOPSSA-N. The full InChI is InChI=1S/C26H28FN5O3S/c1-31-6-7-32(13-23(31)33)26(35)22-11-18(14-36-22)15-2-3-16(21(27)10-15)8-20(12-28)30-25(34)24-17-4-5-19(9-17)29-24/h2-3,10-11,14,17,19-20,24,29H,4-9,13H2,1H3,(H,30,34)/t17-,19+,20-,24-/m0/s1.

What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 509.61 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).