(3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C30H34FN5O2 — CID 155276323

About (3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 155276323) has the molecular formula C30H34FN5O2 and a molecular weight of 515.63 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 155276323
• Molecular Formula: C30H34FN5O2
• Molecular Weight: 515.63 g/mol
• Exact Mass: 515.27
• IUPAC Name: (3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• SMILES: CN1CCC(N2C(=O)Cc3ccc(-c4ccc(C[C@@H](C#N)NC(=O)[C@H]5NC6CCC5C6)c(F)c4)cc32)CC1
• InChI: InChI=1S/C30H34FN5O2/c1-35-10-8-25(9-11-35)36-27-15-19(3-5-21(27)16-28(36)37)18-2-4-20(26(31)14-18)12-24(17-32)34-30(38)29-22-6-7-23(13-22)33-29/h2-5,14-15,22-25,29,33H,6-13,16H2,1H3,(H,34,38)/t22?,23?,24-,29-/m0/s1
• InChIKey: NQWFIIUUUKGYJY-VHIWPEJGSA-N
• XLogP: 3.17
• TPSA: 88.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.63
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of (3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 155276323) is (3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for (3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for (3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CN1CCC(N2C(=O)Cc3ccc(-c4ccc(C[C@@H](C#N)NC(=O)[C@H]5NC6CCC5C6)c(F)c4)cc32)CC1.

What is the InChIKey of (3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is NQWFIIUUUKGYJY-VHIWPEJGSA-N. The full InChI is InChI=1S/C30H34FN5O2/c1-35-10-8-25(9-11-35)36-27-15-19(3-5-21(27)16-28(36)37)18-2-4-20(26(31)14-18)12-24(17-32)34-30(38)29-22-6-7-23(13-22)33-29/h2-5,14-15,22-25,29,33H,6-13,16H2,1H3,(H,34,38)/t22?,23?,24-,29-/m0/s1.

What are the key properties of (3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

(3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 515.63 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 155276323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).