2-fluoro-6-hydroxy-8-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalene-1-carbonitrile

C35H33F4N7O2 — CID 176623461

About 2-fluoro-6-hydroxy-8-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalene-1-carbonitrile

2-fluoro-6-hydroxy-8-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalene-1-carbonitrile (PubChem CID 176623461) has the molecular formula C35H33F4N7O2 and a molecular weight of 659.69 g/mol. Its IUPAC name is 2-fluoro-6-hydroxy-8-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 2-fluoro-6-hydroxy-8-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalene-1-carbonitrile
• PubChem CID: 176623461
• Molecular Formula: C35H33F4N7O2
• Molecular Weight: 659.69 g/mol
• Exact Mass: 659.26
• IUPAC Name: 2-fluoro-6-hydroxy-8-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalene-1-carbonitrile
• SMILES: N#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3C[C@@]5(F)CC[C@](F)(N5)[C@H]3CCC4)c12
• InChI: InChI=1S/C35H33F4N7O2/c36-23-7-6-19-14-20(47)15-21(26(19)22(23)16-40)29-28(37)30-27-24(41-29)4-1-5-25-35(39)11-10-34(38,44-35)17-46(25)31(27)43-32(42-30)48-18-33-8-2-12-45(33)13-3-9-33/h6-7,14-15,25,44,47H,1-5,8-13,17-18H2/t25-,34-,35+/m1/s1
• InChIKey: ZTPLNDAKZJHGBA-NOYIBSPZSA-N
• XLogP: 5.95
• TPSA: 110.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.69
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-hydroxy-8-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalene-1-carbonitrile?

The IUPAC name of 2-fluoro-6-hydroxy-8-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalene-1-carbonitrile (CID 176623461) is 2-fluoro-6-hydroxy-8-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalene-1-carbonitrile.

What is the SMILES notation for 2-fluoro-6-hydroxy-8-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalene-1-carbonitrile?

The canonical SMILES for 2-fluoro-6-hydroxy-8-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalene-1-carbonitrile is N#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3C[C@@]5(F)CC[C@](F)(N5)[C@H]3CCC4)c12.

What is the InChIKey of 2-fluoro-6-hydroxy-8-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalene-1-carbonitrile?

The InChIKey is ZTPLNDAKZJHGBA-NOYIBSPZSA-N. The full InChI is InChI=1S/C35H33F4N7O2/c36-23-7-6-19-14-20(47)15-21(26(19)22(23)16-40)29-28(37)30-27-24(41-29)4-1-5-25-35(39)11-10-34(38,44-35)17-46(25)31(27)43-32(42-30)48-18-33-8-2-12-45(33)13-3-9-33/h6-7,14-15,25,44,47H,1-5,8-13,17-18H2/t25-,34-,35+/m1/s1.

What are the key properties of 2-fluoro-6-hydroxy-8-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalene-1-carbonitrile?

2-fluoro-6-hydroxy-8-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalene-1-carbonitrile has a molecular weight of 659.69 g/mol, XLogP of 5.95, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-6-hydroxy-8-[(4S,7R,8R)-4,7,15-trifluoro-18-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 176623461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).