N-[(1S)-1-cyano-2-[2-fluoro-4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C27H29FN4O2 — CID 155276419

About N-[(1S)-1-cyano-2-[2-fluoro-4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

N-[(1S)-1-cyano-2-[2-fluoro-4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 155276419) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[2-fluoro-4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyano-2-[2-fluoro-4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 155276419
• Molecular Formula: C27H29FN4O2
• Molecular Weight: 460.55 g/mol
• Exact Mass: 460.23
• IUPAC Name: N-[(1S)-1-cyano-2-[2-fluoro-4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• SMILES: CN1C(=O)C(C)(C)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4NC5CCC4C5)c(F)c3)cc21
• InChI: InChI=1S/C27H29FN4O2/c1-27(2)21-9-7-16(13-23(21)32(3)26(27)34)15-4-5-17(22(28)12-15)10-20(14-29)31-25(33)24-18-6-8-19(11-18)30-24/h4-5,7,9,12-13,18-20,24,30H,6,8,10-11H2,1-3H3,(H,31,33)/t18?,19?,20-,24?/m0/s1
• InChIKey: BDKPRFCKGSLJAZ-HBKLEIMZSA-N
• XLogP: 3.44
• TPSA: 85.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.55
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-cyano-2-[2-fluoro-4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 155276419) is N-[(1S)-1-cyano-2-[2-fluoro-4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

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

The canonical SMILES for N-[(1S)-1-cyano-2-[2-fluoro-4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CN1C(=O)C(C)(C)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4NC5CCC4C5)c(F)c3)cc21.

What is the InChIKey of N-[(1S)-1-cyano-2-[2-fluoro-4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is BDKPRFCKGSLJAZ-HBKLEIMZSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-27(2)21-9-7-16(13-23(21)32(3)26(27)34)15-4-5-17(22(28)12-15)10-20(14-29)31-25(33)24-18-6-8-19(11-18)30-24/h4-5,7,9,12-13,18-20,24,30H,6,8,10-11H2,1-3H3,(H,31,33)/t18?,19?,20-,24?/m0/s1.

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

N-[(1S)-1-cyano-2-[2-fluoro-4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 460.55 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyano-2-[2-fluoro-4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 155276419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).