N-[(3R,4S)-1-[5-(10-ethoxy-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

C27H25F2N7O3 — CID 171593161

About N-[(3R,4S)-1-[5-(10-ethoxy-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-ethoxy-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 171593161) has the molecular formula C27H25F2N7O3 and a molecular weight of 533.54 g/mol. Its IUPAC name is N-[(3R,4S)-1-[5-(10-ethoxy-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-ethoxy-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: 171593161
• Molecular Formula: C27H25F2N7O3
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.20
• IUPAC Name: N-[(3R,4S)-1-[5-(10-ethoxy-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: CCOc1cc(-c2ccc(N3CC[C@H](NC(=O)c4c(F)cccc4F)[C@H](O)C3)nc2)c2c3cn[nH]c3nn2c1
• InChI: InChI=1S/C27H25F2N7O3/c1-2-39-16-10-17(25-18-12-31-33-26(18)34-36(25)13-16)15-6-7-23(30-11-15)35-9-8-21(22(37)14-35)32-27(38)24-19(28)4-3-5-20(24)29/h3-7,10-13,21-22,37H,2,8-9,14H2,1H3,(H,32,38)(H,33,34)/t21-,22+/m0/s1
• InChIKey: VGKWPXRNLRCQSD-FCHUYYIVSA-N
• XLogP: 3.32
• TPSA: 120.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	3.32
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-ethoxy-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-ethoxy-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 171593161) is N-[(3R,4S)-1-[5-(10-ethoxy-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-ethoxy-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-ethoxy-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 CCOc1cc(-c2ccc(N3CC[C@H](NC(=O)c4c(F)cccc4F)[C@H](O)C3)nc2)c2c3cn[nH]c3nn2c1.

What is the InChIKey of N-[(3R,4S)-1-[5-(10-ethoxy-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 VGKWPXRNLRCQSD-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H25F2N7O3/c1-2-39-16-10-17(25-18-12-31-33-26(18)34-36(25)13-16)15-6-7-23(30-11-15)35-9-8-21(22(37)14-35)32-27(38)24-19(28)4-3-5-20(24)29/h3-7,10-13,21-22,37H,2,8-9,14H2,1H3,(H,32,38)(H,33,34)/t21-,22+/m0/s1.

What are the key properties of N-[(3R,4S)-1-[5-(10-ethoxy-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-ethoxy-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 533.54 g/mol, XLogP of 3.32, 6 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-ethoxy-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 171593161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).