4-[(4S,7S,8S,9S,10R)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-amine

C37H38F3N7O — CID 176661048

About 4-[(4S,7S,8S,9S,10R)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-amine

4-[(4S,7S,8S,9S,10R)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-amine (PubChem CID 176661048) has the molecular formula C37H38F3N7O and a molecular weight of 653.75 g/mol. Its IUPAC name is 4-[(4S,7S,8S,9S,10R)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-amine.

Molecular Properties

• Compound Name: 4-[(4S,7S,8S,9S,10R)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
• PubChem CID: 176661048
• Molecular Formula: C37H38F3N7O
• Molecular Weight: 653.75 g/mol
• Exact Mass: 653.31
• IUPAC Name: 4-[(4S,7S,8S,9S,10R)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
• SMILES: C#Cc1c(F)ccc2cc(N)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3C[C@@]5(F)CC[C@H](N5)[C@@H]3[C@@H](C)[C@H]4C)c12
• InChI: InChI=1S/C37H38F3N7O/c1-4-23-25(38)8-7-21-15-22(41)16-24(27(21)23)31-29(39)32-28-30(42-31)19(2)20(3)33-26-9-12-37(40,45-26)17-47(33)34(28)44-35(43-32)48-18-36-10-5-13-46(36)14-6-11-36/h1,7-8,15-16,19-20,26,33,45H,5-6,9-14,17-18,41H2,2-3H3/t19-,20+,26+,33+,37-/m1/s1
• InChIKey: LEDVTCKTAVBRDI-HORQBKPNSA-N
• XLogP: 6.05
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.75
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4S,7S,8S,9S,10R)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?

The IUPAC name of 4-[(4S,7S,8S,9S,10R)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-amine (CID 176661048) is 4-[(4S,7S,8S,9S,10R)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-amine.

What is the SMILES notation for 4-[(4S,7S,8S,9S,10R)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?

The canonical SMILES for 4-[(4S,7S,8S,9S,10R)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-amine is C#Cc1c(F)ccc2cc(N)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3C[C@@]5(F)CC[C@H](N5)[C@@H]3[C@@H](C)[C@H]4C)c12.

What is the InChIKey of 4-[(4S,7S,8S,9S,10R)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?

The InChIKey is LEDVTCKTAVBRDI-HORQBKPNSA-N. The full InChI is InChI=1S/C37H38F3N7O/c1-4-23-25(38)8-7-21-15-22(41)16-24(27(21)23)31-29(39)32-28-30(42-31)19(2)20(3)33-26-9-12-37(40,45-26)17-47(33)34(28)44-35(43-32)48-18-36-10-5-13-46(36)14-6-11-36/h1,7-8,15-16,19-20,26,33,45H,5-6,9-14,17-18,41H2,2-3H3/t19-,20+,26+,33+,37-/m1/s1.

What are the key properties of 4-[(4S,7S,8S,9S,10R)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?

4-[(4S,7S,8S,9S,10R)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-amine has a molecular weight of 653.75 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S,7S,8S,9S,10R)-4,14-difluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9,10-dimethyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-amine is sourced from PubChem (CID 176661048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).