ethane;6-fluoro-4-[(4S,7S)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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;(2,2,2-trifluoro-1-methoxyethyl)cyclopropane

C44H57F5N6O3 — CID 169255000

About ethane;6-fluoro-4-[(4S,7S)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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;(2,2,2-trifluoro-1-methoxyethyl)cyclopropane

ethane;6-fluoro-4-[(4S,7S)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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;(2,2,2-trifluoro-1-methoxyethyl)cyclopropane (PubChem CID 169255000) has the molecular formula C44H57F5N6O3 and a molecular weight of 812.97 g/mol. Its IUPAC name is ethane;6-fluoro-4-[(4S,7S)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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;(2,2,2-trifluoro-1-methoxyethyl)cyclopropane.

Molecular Properties

• Compound Name: ethane;6-fluoro-4-[(4S,7S)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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;(2,2,2-trifluoro-1-methoxyethyl)cyclopropane
• PubChem CID: 169255000
• Molecular Formula: C44H57F5N6O3
• Molecular Weight: 812.97 g/mol
• Exact Mass: 812.44
• IUPAC Name: ethane;6-fluoro-4-[(4S,7S)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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;(2,2,2-trifluoro-1-methoxyethyl)cyclopropane
• SMILES: CC.CC.COC(C1CC1)C(F)(F)F.Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3C[C@@H]5CC[C@H](N5)C3CC4)c12
• InChI: InChI=1S/C34H36F2N6O2.C6H9F3O.2C2H6/c1-18-23(35)6-4-19-14-21(43)15-22(27(18)19)30-29(36)31-28-25(38-30)8-9-26-24-7-5-20(37-24)16-42(26)32(28)40-33(39-31)44-17-34-10-2-12-41(34)13-3-11-34;1-10-5(4-2-3-4)6(7,8)9;2*1-2/h4,6,14-15,20,24,26,37,43H,2-3,5,7-13,16-17H2,1H3;4-5H,2-3H2,1H3;2*1-2H3/t20-,24-,26?;;;/m0.../s1
• InChIKey: BUBVJDIMXPDNGN-HTUDMTEOSA-N
• XLogP: 9.43
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.97
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethane;6-fluoro-4-[(4S,7S)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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;(2,2,2-trifluoro-1-methoxyethyl)cyclopropane?

The IUPAC name of ethane;6-fluoro-4-[(4S,7S)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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;(2,2,2-trifluoro-1-methoxyethyl)cyclopropane (CID 169255000) is ethane;6-fluoro-4-[(4S,7S)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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;(2,2,2-trifluoro-1-methoxyethyl)cyclopropane.

What is the SMILES notation for ethane;6-fluoro-4-[(4S,7S)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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;(2,2,2-trifluoro-1-methoxyethyl)cyclopropane?

The canonical SMILES for ethane;6-fluoro-4-[(4S,7S)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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;(2,2,2-trifluoro-1-methoxyethyl)cyclopropane is CC.CC.COC(C1CC1)C(F)(F)F.Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3C[C@@H]5CC[C@H](N5)C3CC4)c12.

What is the InChIKey of ethane;6-fluoro-4-[(4S,7S)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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;(2,2,2-trifluoro-1-methoxyethyl)cyclopropane?

The InChIKey is BUBVJDIMXPDNGN-HTUDMTEOSA-N. The full InChI is InChI=1S/C34H36F2N6O2.C6H9F3O.2C2H6/c1-18-23(35)6-4-19-14-21(43)15-22(27(18)19)30-29(36)31-28-25(38-30)8-9-26-24-7-5-20(37-24)16-42(26)32(28)40-33(39-31)44-17-34-10-2-12-41(34)13-3-11-34;1-10-5(4-2-3-4)6(7,8)9;2*1-2/h4,6,14-15,20,24,26,37,43H,2-3,5,7-13,16-17H2,1H3;4-5H,2-3H2,1H3;2*1-2H3/t20-,24-,26?;;;/m0.../s1.

What are the key properties of ethane;6-fluoro-4-[(4S,7S)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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;(2,2,2-trifluoro-1-methoxyethyl)cyclopropane?

ethane;6-fluoro-4-[(4S,7S)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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;(2,2,2-trifluoro-1-methoxyethyl)cyclopropane has a molecular weight of 812.97 g/mol, XLogP of 9.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;6-fluoro-4-[(4S,7S)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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;(2,2,2-trifluoro-1-methoxyethyl)cyclopropane is sourced from PubChem (CID 169255000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).