4-[(4R,7S,8S,9S)-17-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-14-fluoro-9-methyl-10-oxa-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-ethyl-1-fluoronaphthalen-2-amine

C35H37F4N7O2 — CID 171773826

About 4-[(4R,7S,8S,9S)-17-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-14-fluoro-9-methyl-10-oxa-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-ethyl-1-fluoronaphthalen-2-amine

4-[(4R,7S,8S,9S)-17-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-14-fluoro-9-methyl-10-oxa-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-ethyl-1-fluoronaphthalen-2-amine (PubChem CID 171773826) has the molecular formula C35H37F4N7O2 and a molecular weight of 663.72 g/mol. Its IUPAC name is 4-[(4R,7S,8S,9S)-17-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-14-fluoro-9-methyl-10-oxa-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-ethyl-1-fluoronaphthalen-2-amine.

Molecular Properties

• Compound Name: 4-[(4R,7S,8S,9S)-17-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-14-fluoro-9-methyl-10-oxa-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-ethyl-1-fluoronaphthalen-2-amine
• PubChem CID: 171773826
• Molecular Formula: C35H37F4N7O2
• Molecular Weight: 663.72 g/mol
• Exact Mass: 663.29
• IUPAC Name: 4-[(4R,7S,8S,9S)-17-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-14-fluoro-9-methyl-10-oxa-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-ethyl-1-fluoronaphthalen-2-amine
• SMILES: CCc1cccc2c(F)c(N)cc(-c3nc4c5c(nc(OCC67CCCN6CC(F)(F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3[C@H](C)O4)c12
• InChI: InChI=1S/C35H37F4N7O2/c1-3-18-6-4-7-20-24(18)21(12-22(40)26(20)36)28-27(37)29-25-31(46-13-19-8-9-23(41-19)30(46)17(2)48-32(25)42-28)44-33(43-29)47-16-34-10-5-11-45(34)15-35(38,39)14-34/h4,6-7,12,17,19,23,30,41H,3,5,8-11,13-16,40H2,1-2H3/t17-,19+,23-,30+,34?/m0/s1
• InChIKey: WMUZKORGUGMHIO-MAIYCAIWSA-N
• XLogP: 5.61
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.72
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7S,8S,9S)-17-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-14-fluoro-9-methyl-10-oxa-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-ethyl-1-fluoronaphthalen-2-amine?

The IUPAC name of 4-[(4R,7S,8S,9S)-17-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-14-fluoro-9-methyl-10-oxa-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-ethyl-1-fluoronaphthalen-2-amine (CID 171773826) is 4-[(4R,7S,8S,9S)-17-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-14-fluoro-9-methyl-10-oxa-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-ethyl-1-fluoronaphthalen-2-amine.

What is the SMILES notation for 4-[(4R,7S,8S,9S)-17-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-14-fluoro-9-methyl-10-oxa-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-ethyl-1-fluoronaphthalen-2-amine?

The canonical SMILES for 4-[(4R,7S,8S,9S)-17-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-14-fluoro-9-methyl-10-oxa-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-ethyl-1-fluoronaphthalen-2-amine is CCc1cccc2c(F)c(N)cc(-c3nc4c5c(nc(OCC67CCCN6CC(F)(F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3[C@H](C)O4)c12.

What is the InChIKey of 4-[(4R,7S,8S,9S)-17-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-14-fluoro-9-methyl-10-oxa-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-ethyl-1-fluoronaphthalen-2-amine?

The InChIKey is WMUZKORGUGMHIO-MAIYCAIWSA-N. The full InChI is InChI=1S/C35H37F4N7O2/c1-3-18-6-4-7-20-24(18)21(12-22(40)26(20)36)28-27(37)29-25-31(46-13-19-8-9-23(41-19)30(46)17(2)48-32(25)42-28)44-33(43-29)47-16-34-10-5-11-45(34)15-35(38,39)14-34/h4,6-7,12,17,19,23,30,41H,3,5,8-11,13-16,40H2,1-2H3/t17-,19+,23-,30+,34?/m0/s1.

What are the key properties of 4-[(4R,7S,8S,9S)-17-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-14-fluoro-9-methyl-10-oxa-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-ethyl-1-fluoronaphthalen-2-amine?

4-[(4R,7S,8S,9S)-17-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-14-fluoro-9-methyl-10-oxa-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-ethyl-1-fluoronaphthalen-2-amine has a molecular weight of 663.72 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,7S,8S,9S)-17-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-14-fluoro-9-methyl-10-oxa-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-ethyl-1-fluoronaphthalen-2-amine is sourced from PubChem (CID 171773826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).