4-[(2R,6R)-18-amino-12,12-difluoro-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C32H30F5N7O2 — CID 174082953

About 4-[(2R,6R)-18-amino-12,12-difluoro-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[(2R,6R)-18-amino-12,12-difluoro-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 174082953) has the molecular formula C32H30F5N7O2 and a molecular weight of 639.63 g/mol. Its IUPAC name is 4-[(2R,6R)-18-amino-12,12-difluoro-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2R,6R)-18-amino-12,12-difluoro-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 174082953
• Molecular Formula: C32H30F5N7O2
• Molecular Weight: 639.63 g/mol
• Exact Mass: 639.24
• IUPAC Name: 4-[(2R,6R)-18-amino-12,12-difluoro-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: Nc1ncc2c3c1c(-c1ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc1)nn3[C@@H]1CCC[C@H](C1)NC(=O)CCCC(F)(F)C=C2
• InChI: InChI=1S/C32H30F5N7O2/c33-31(34)12-2-5-25(45)41-22-3-1-4-23(16-22)44-28-20(10-13-31)17-40-29(38)26(28)27(43-44)18-6-8-19(9-7-18)30(46)42-24-15-21(11-14-39-24)32(35,36)37/h6-11,13-15,17,22-23H,1-5,12,16H2,(H2,38,40)(H,41,45)(H,39,42,46)/t22-,23-/m1/s1
• InChIKey: JRZAQFBLOCSKSB-DHIUTWEWSA-N
• XLogP: 6.78
• TPSA: 127.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.63
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6R)-18-amino-12,12-difluoro-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[(2R,6R)-18-amino-12,12-difluoro-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 174082953) is 4-[(2R,6R)-18-amino-12,12-difluoro-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[(2R,6R)-18-amino-12,12-difluoro-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[(2R,6R)-18-amino-12,12-difluoro-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1ncc2c3c1c(-c1ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc1)nn3[C@@H]1CCC[C@H](C1)NC(=O)CCCC(F)(F)C=C2.

What is the InChIKey of 4-[(2R,6R)-18-amino-12,12-difluoro-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is JRZAQFBLOCSKSB-DHIUTWEWSA-N. The full InChI is InChI=1S/C32H30F5N7O2/c33-31(34)12-2-5-25(45)41-22-3-1-4-23(16-22)44-28-20(10-13-31)17-40-29(38)26(28)27(43-44)18-6-8-19(9-7-18)30(46)42-24-15-21(11-14-39-24)32(35,36)37/h6-11,13-15,17,22-23H,1-5,12,16H2,(H2,38,40)(H,41,45)(H,39,42,46)/t22-,23-/m1/s1.

What are the key properties of 4-[(2R,6R)-18-amino-12,12-difluoro-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[(2R,6R)-18-amino-12,12-difluoro-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 639.63 g/mol, XLogP of 6.78, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,6R)-18-amino-12,12-difluoro-8-oxo-1,7,17,21-tetrazatetracyclo[13.6.1.12,6.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 174082953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).