2-chloro-N-[(3S,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]-5-fluorobenzamide

C27H25ClFN7O3 — CID 171593185

About 2-chloro-N-[(3S,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]-5-fluorobenzamide

2-chloro-N-[(3S,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]-5-fluorobenzamide (PubChem CID 171593185) has the molecular formula C27H25ClFN7O3 and a molecular weight of 549.99 g/mol. Its IUPAC name is 2-chloro-N-[(3S,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]-5-fluorobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(3S,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]-5-fluorobenzamide
• PubChem CID: 171593185
• Molecular Formula: C27H25ClFN7O3
• Molecular Weight: 549.99 g/mol
• Exact Mass: 549.17
• IUPAC Name: 2-chloro-N-[(3S,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]-5-fluorobenzamide
• SMILES: CCOc1cc(-c2ccc(N3CC[C@H](NC(=O)c4cc(F)ccc4Cl)[C@@H](O)C3)nc2)c2c3cn[nH]c3nn2c1
• InChI: InChI=1S/C27H25ClFN7O3/c1-2-39-17-10-18(25-20-12-31-33-26(20)34-36(25)13-17)15-3-6-24(30-11-15)35-8-7-22(23(37)14-35)32-27(38)19-9-16(29)4-5-21(19)28/h3-6,9-13,22-23,37H,2,7-8,14H2,1H3,(H,32,38)(H,33,34)/t22-,23-/m0/s1
• InChIKey: KKFOBDLTXJBXRH-GOTSBHOMSA-N
• XLogP: 3.83
• 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	549.99
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3S,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]-5-fluorobenzamide?

The IUPAC name of 2-chloro-N-[(3S,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]-5-fluorobenzamide (CID 171593185) is 2-chloro-N-[(3S,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]-5-fluorobenzamide.

What is the SMILES notation for 2-chloro-N-[(3S,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]-5-fluorobenzamide?

The canonical SMILES for 2-chloro-N-[(3S,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]-5-fluorobenzamide is CCOc1cc(-c2ccc(N3CC[C@H](NC(=O)c4cc(F)ccc4Cl)[C@@H](O)C3)nc2)c2c3cn[nH]c3nn2c1.

What is the InChIKey of 2-chloro-N-[(3S,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]-5-fluorobenzamide?

The InChIKey is KKFOBDLTXJBXRH-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H25ClFN7O3/c1-2-39-17-10-18(25-20-12-31-33-26(20)34-36(25)13-17)15-3-6-24(30-11-15)35-8-7-22(23(37)14-35)32-27(38)19-9-16(29)4-5-21(19)28/h3-6,9-13,22-23,37H,2,7-8,14H2,1H3,(H,32,38)(H,33,34)/t22-,23-/m0/s1.

What are the key properties of 2-chloro-N-[(3S,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]-5-fluorobenzamide?

2-chloro-N-[(3S,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]-5-fluorobenzamide has a molecular weight of 549.99 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(3S,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]-5-fluorobenzamide is sourced from PubChem (CID 171593185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).