(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C23H30FN5O — CID 90430746

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430746) has the molecular formula C23H30FN5O and a molecular weight of 411.53 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-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-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 90430746
• Molecular Formula: C23H30FN5O
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.24
• IUPAC Name: (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• SMILES: CN1CC2CCC(C1)N2c1ccc(C[C@@H](C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)c(F)c1
• InChI: InChI=1S/C23H30FN5O/c1-28-12-19-6-7-20(13-28)29(19)18-5-3-14(21(24)10-18)8-17(11-25)27-23(30)22-15-2-4-16(9-15)26-22/h3,5,10,15-17,19-20,22,26H,2,4,6-9,12-13H2,1H3,(H,27,30)/t15-,16+,17-,19?,20?,22-/m0/s1
• InChIKey: HTGIRCXAILFFBK-DVFPXELVSA-N
• XLogP: 1.80
• TPSA: 71.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-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-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430746) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-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-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-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-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CN1CC2CCC(C1)N2c1ccc(C[C@@H](C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)c(F)c1.

What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is HTGIRCXAILFFBK-DVFPXELVSA-N. The full InChI is InChI=1S/C23H30FN5O/c1-28-12-19-6-7-20(13-28)29(19)18-5-3-14(21(24)10-18)8-17(11-25)27-23(30)22-15-2-4-16(9-15)26-22/h3,5,10,15-17,19-20,22,26H,2,4,6-9,12-13H2,1H3,(H,27,30)/t15-,16+,17-,19?,20?,22-/m0/s1.

What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).