6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol

C37H39F5N6O2 — CID 170380943

About 6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol

6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol (PubChem CID 170380943) has the molecular formula C37H39F5N6O2 and a molecular weight of 694.75 g/mol. Its IUPAC name is 6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol
• PubChem CID: 170380943
• Molecular Formula: C37H39F5N6O2
• Molecular Weight: 694.75 g/mol
• Exact Mass: 694.31
• IUPAC Name: 6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol
• SMILES: Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CCC(C(F)(F)F)CC7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c12
• InChI: InChI=1S/C37H39F5N6O2/c1-19-25(38)4-2-20-14-23(49)15-24(29(19)20)32-31(39)33-30-27(44-32)6-7-28-26-5-3-22(43-26)16-48(28)34(30)46-35(45-33)50-18-36(10-11-36)17-47-12-8-21(9-13-47)37(40,41)42/h2,4,14-15,21-22,26,28,43,49H,3,5-13,16-18H2,1H3/t22-,26+,28-/m1/s1
• InChIKey: ARLXIFYBRBGNAG-AEAGWUPHSA-N
• XLogP: 6.83
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.75
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol?

The IUPAC name of 6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol (CID 170380943) is 6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol.

What is the SMILES notation for 6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol?

The canonical SMILES for 6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol is Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CCC(C(F)(F)F)CC7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c12.

What is the InChIKey of 6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol?

The InChIKey is ARLXIFYBRBGNAG-AEAGWUPHSA-N. The full InChI is InChI=1S/C37H39F5N6O2/c1-19-25(38)4-2-20-14-23(49)15-24(29(19)20)32-31(39)33-30-27(44-32)6-7-28-26-5-3-22(43-26)16-48(28)34(30)46-35(45-33)50-18-36(10-11-36)17-47-12-8-21(9-13-47)37(40,41)42/h2,4,14-15,21-22,26,28,43,49H,3,5-13,16-18H2,1H3/t22-,26+,28-/m1/s1.

What are the key properties of 6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol?

6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol has a molecular weight of 694.75 g/mol, XLogP of 6.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-5-methylnaphthalen-2-ol is sourced from PubChem (CID 170380943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).