2-[7,18-difluoro-17-(3-fluoro-2-pyridinyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]-3-fluoropyridine

C28H10F4N2S4 — CID 138554842

IUPAC2-[7,18-difluoro-17-(3-fluoro-2-pyridinyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]-3-fluoropyridine
SMILESFc1cccnc1-c1sc2cc3c(cc2c1F)sc1c2cc4sc(-c5ncccc5F)c(F)c4cc2sc31
InChIInChI=1S/C28H10F4N2S4/c29-15-3-1-5-33-23(15)27-21(31)11-7-19-13(9-17(11)37-27)25-26(35-19)14-10-18-12(8-20(14)36-25)22(32)28(38-18)24-16(30)4-2-6-34-24/h1-10H
InChIKeyPJVIYBHZGDJLQP-UHFFFAOYSA-N
MW578.66 g/mol
LogP10.38
Rot. Bonds2

About 2-[7,18-difluoro-17-(3-fluoro-2-pyridinyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]-3-fluoropyridine

2-[7,18-difluoro-17-(3-fluoro-2-pyridinyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]-3-fluoropyridine (PubChem CID 138554842) has the molecular formula C28H10F4N2S4 and a molecular weight of 578.66 g/mol. Its IUPAC name is 2-[7,18-difluoro-17-(3-fluoro-2-pyridinyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]-3-fluoropyridine.

Molecular Properties

Compound Name2-[7,18-difluoro-17-(3-fluoro-2-pyridinyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]-3-fluoropyridine
PubChem CID138554842
Molecular FormulaC28H10F4N2S4
Molecular Weight578.66 g/mol
Exact Mass577.97
IUPAC Name2-[7,18-difluoro-17-(3-fluoro-2-pyridinyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]-3-fluoropyridine
SMILESFc1cccnc1-c1sc2cc3c(cc2c1F)sc1c2cc4sc(-c5ncccc5F)c(F)c4cc2sc31
InChIInChI=1S/C28H10F4N2S4/c29-15-3-1-5-33-23(15)27-21(31)11-7-19-13(9-17(11)37-27)25-26(35-19)14-10-18-12(8-20(14)36-25)22(32)28(38-18)24-16(30)4-2-6-34-24/h1-10H
InChIKeyPJVIYBHZGDJLQP-UHFFFAOYSA-N
XLogP10.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[7,18-difluoro-17-(3-fluoro-2-pyridinyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]-3-fluoropyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7,18-difluoro-17-(3-fluoro-2-pyridinyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]-3-fluoropyridine?
The IUPAC name of 2-[7,18-difluoro-17-(3-fluoro-2-pyridinyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]-3-fluoropyridine (CID 138554842) is 2-[7,18-difluoro-17-(3-fluoro-2-pyridinyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]-3-fluoropyridine.
What is the SMILES notation for 2-[7,18-difluoro-17-(3-fluoro-2-pyridinyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]-3-fluoropyridine?
The canonical SMILES for 2-[7,18-difluoro-17-(3-fluoro-2-pyridinyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]-3-fluoropyridine is Fc1cccnc1-c1sc2cc3c(cc2c1F)sc1c2cc4sc(-c5ncccc5F)c(F)c4cc2sc31.
What is the InChIKey of 2-[7,18-difluoro-17-(3-fluoro-2-pyridinyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]-3-fluoropyridine?
The InChIKey is PJVIYBHZGDJLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H10F4N2S4/c29-15-3-1-5-33-23(15)27-21(31)11-7-19-13(9-17(11)37-27)25-26(35-19)14-10-18-12(8-20(14)36-25)22(32)28(38-18)24-16(30)4-2-6-34-24/h1-10H.
What are the key properties of 2-[7,18-difluoro-17-(3-fluoro-2-pyridinyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]-3-fluoropyridine?
2-[7,18-difluoro-17-(3-fluoro-2-pyridinyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]-3-fluoropyridine has a molecular weight of 578.66 g/mol, XLogP of 10.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7,18-difluoro-17-(3-fluoro-2-pyridinyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]-3-fluoropyridine is sourced from PubChem (CID 138554842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).