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

C35H32F4N6O — CID 169315018

IUPAC(4R,7S,8R,10R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-10,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene
SMILESC#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3C[C@H]4F)c12
InChIInChI=1S/C35H32F4N6O/c1-2-21-23(37)9-7-18-5-3-6-22(27(18)21)30-29(39)32-28-31(41-30)24(38)13-26-25-10-8-20(40-25)16-45(26)33(28)43-34(42-32)46-17-35-11-4-12-44(35)15-19(36)14-35/h1,3,5-7,9,19-20,24-26,40H,4,8,10-17H2/t19-,20-,24-,25+,26-,35+/m1/s1
InChIKeyYOACFHCCTCIAME-UMBLLIQXSA-N
MW628.67 g/mol
LogP5.78
Rot. Bonds4

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

(4R,7S,8R,10R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-10,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene (PubChem CID 169315018) has the molecular formula C35H32F4N6O and a molecular weight of 628.67 g/mol. Its IUPAC name is (4R,7S,8R,10R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-10,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene.

Molecular Properties

Compound Name(4R,7S,8R,10R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-10,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene
PubChem CID169315018
Molecular FormulaC35H32F4N6O
Molecular Weight628.67 g/mol
Exact Mass628.26
IUPAC Name(4R,7S,8R,10R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-10,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene
SMILESC#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3C[C@H]4F)c12
InChIInChI=1S/C35H32F4N6O/c1-2-21-23(37)9-7-18-5-3-6-22(27(18)21)30-29(39)32-28-31(41-30)24(38)13-26-25-10-8-20(40-25)16-45(26)33(28)43-34(42-32)46-17-35-11-4-12-44(35)15-19(36)14-35/h1,3,5-7,9,19-20,24-26,40H,4,8,10-17H2/t19-,20-,24-,25+,26-,35+/m1/s1
InChIKeyYOACFHCCTCIAME-UMBLLIQXSA-N
XLogP5.78
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.67
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,7S,8R,10R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-10,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8R,10R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-10,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene?
The IUPAC name of (4R,7S,8R,10R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-10,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene (CID 169315018) is (4R,7S,8R,10R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-10,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene.
What is the SMILES notation for (4R,7S,8R,10R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-10,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene?
The canonical SMILES for (4R,7S,8R,10R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-10,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene is C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3C[C@H]4F)c12.
What is the InChIKey of (4R,7S,8R,10R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-10,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene?
The InChIKey is YOACFHCCTCIAME-UMBLLIQXSA-N. The full InChI is InChI=1S/C35H32F4N6O/c1-2-21-23(37)9-7-18-5-3-6-22(27(18)21)30-29(39)32-28-31(41-30)24(38)13-26-25-10-8-20(40-25)16-45(26)33(28)43-34(42-32)46-17-35-11-4-12-44(35)15-19(36)14-35/h1,3,5-7,9,19-20,24-26,40H,4,8,10-17H2/t19-,20-,24-,25+,26-,35+/m1/s1.
What are the key properties of (4R,7S,8R,10R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-10,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene?
(4R,7S,8R,10R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-10,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene has a molecular weight of 628.67 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8R,10R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-10,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene is sourced from PubChem (CID 169315018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).