17-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

C38H25FN4S — CID 140954482

About 17-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

17-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (PubChem CID 140954482) has the molecular formula C38H25FN4S and a molecular weight of 588.71 g/mol. Its IUPAC name is 17-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 17-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
• PubChem CID: 140954482
• Molecular Formula: C38H25FN4S
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.18
• IUPAC Name: 17-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
• SMILES: Cn1c(-c2cccc(C(F)c3ccc4c5c6c(ccc5n(-c5ccccn5)c4c3)sc3ccccc36)c2)nc2ccccc21
• InChI: InChI=1S/C38H25FN4S/c1-42-29-13-4-3-12-28(29)41-38(42)25-10-8-9-23(21-25)37(39)24-16-17-26-31(22-24)43(34-15-6-7-20-40-34)30-18-19-33-36(35(26)30)27-11-2-5-14-32(27)44-33/h2-22,37H,1H3
• InChIKey: NYCJCEQROXFQQV-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 35.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 17-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The IUPAC name of 17-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (CID 140954482) is 17-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

What is the SMILES notation for 17-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The canonical SMILES for 17-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is Cn1c(-c2cccc(C(F)c3ccc4c5c6c(ccc5n(-c5ccccn5)c4c3)sc3ccccc36)c2)nc2ccccc21.

What is the InChIKey of 17-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The InChIKey is NYCJCEQROXFQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25FN4S/c1-42-29-13-4-3-12-28(29)41-38(42)25-10-8-9-23(21-25)37(39)24-16-17-26-31(22-24)43(34-15-6-7-20-40-34)30-18-19-33-36(35(26)30)27-11-2-5-14-32(27)44-33/h2-22,37H,1H3.

What are the key properties of 17-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

17-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene has a molecular weight of 588.71 g/mol, XLogP of 10.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is sourced from PubChem (CID 140954482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).