N-[(3R,4S)-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2,6-difluorobenzamide

C27H23F4N7O3 — CID 164854618

About N-[(3R,4S)-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2,6-difluorobenzamide

N-[(3R,4S)-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2,6-difluorobenzamide (PubChem CID 164854618) has the molecular formula C27H23F4N7O3 and a molecular weight of 569.52 g/mol. Its IUPAC name is N-[(3R,4S)-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2,6-difluorobenzamide.

Molecular Properties

• Compound Name: N-[(3R,4S)-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2,6-difluorobenzamide
• PubChem CID: 164854618
• Molecular Formula: C27H23F4N7O3
• Molecular Weight: 569.52 g/mol
• Exact Mass: 569.18
• IUPAC Name: N-[(3R,4S)-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2,6-difluorobenzamide
• SMILES: O=C(N[C@H]1CCN(c2ccc(-c3cc(OCC(F)F)cn4nc5[nH]ncc5c34)cn2)C[C@H]1O)c1c(F)cccc1F
• InChI: InChI=1S/C27H23F4N7O3/c28-18-2-1-3-19(29)24(18)27(40)34-20-6-7-37(12-21(20)39)23-5-4-14(9-32-23)16-8-15(41-13-22(30)31)11-38-25(16)17-10-33-35-26(17)36-38/h1-5,8-11,20-22,39H,6-7,12-13H2,(H,34,40)(H,35,36)/t20-,21+/m0/s1
• InChIKey: XUFWZDWCNLTRIP-LEWJYISDSA-N
• XLogP: 3.56
• TPSA: 120.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.52
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2,6-difluorobenzamide?

The IUPAC name of N-[(3R,4S)-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2,6-difluorobenzamide (CID 164854618) is N-[(3R,4S)-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2,6-difluorobenzamide.

What is the SMILES notation for N-[(3R,4S)-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2,6-difluorobenzamide?

The canonical SMILES for N-[(3R,4S)-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2,6-difluorobenzamide is O=C(N[C@H]1CCN(c2ccc(-c3cc(OCC(F)F)cn4nc5[nH]ncc5c34)cn2)C[C@H]1O)c1c(F)cccc1F.

What is the InChIKey of N-[(3R,4S)-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2,6-difluorobenzamide?

The InChIKey is XUFWZDWCNLTRIP-LEWJYISDSA-N. The full InChI is InChI=1S/C27H23F4N7O3/c28-18-2-1-3-19(29)24(18)27(40)34-20-6-7-37(12-21(20)39)23-5-4-14(9-32-23)16-8-15(41-13-22(30)31)11-38-25(16)17-10-33-35-26(17)36-38/h1-5,8-11,20-22,39H,6-7,12-13H2,(H,34,40)(H,35,36)/t20-,21+/m0/s1.

What are the key properties of N-[(3R,4S)-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2,6-difluorobenzamide?

N-[(3R,4S)-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2,6-difluorobenzamide has a molecular weight of 569.52 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 164854618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).