2,6-difluoro-N-(4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)benzamide;12-nitro-4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene;4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-amine

C58H45F2N9O3S3 — CID 157220633

IUPAC2,6-difluoro-N-(4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)benzamide;12-nitro-4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene;4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-amine
SMILESNc1ccc2c(c1)CCCc1sc(-c3cccnc3)nc1-2.O=C(Nc1ccc2c(c1)CCCc1sc(-c3cccnc3)nc1-2)c1c(F)cccc1F.O=[N+]([O-])c1ccc2c(c1)CCCc1sc(-c3cccnc3)nc1-2
InChIInChI=1S/C24H17F2N3OS.C17H13N3O2S.C17H15N3S/c25-18-6-2-7-19(26)21(18)23(30)28-16-9-10-17-14(12-16)4-1-8-20-22(17)29-24(31-20)15-5-3-11-27-13-15;21-20(22)13-6-7-14-11(9-13)3-1-5-15-16(14)19-17(23-15)12-4-2-8-18-10-12;18-13-6-7-14-11(9-13)3-1-5-15-16(14)20-17(21-15)12-4-2-8-19-10-12/h2-3,5-7,9-13H,1,4,8H2,(H,28,30);2,4,6-10H,1,3,5H2;2,4,6-10H,1,3,5,18H2
InChIKeyASYGZFLLGIXBEH-UHFFFAOYSA-N
MW1050.26 g/mol
LogP14.10
Rot. Bonds6

About 2,6-difluoro-N-(4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)benzamide;12-nitro-4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene;4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-amine

2,6-difluoro-N-(4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)benzamide;12-nitro-4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene;4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-amine (PubChem CID 157220633) has the molecular formula C58H45F2N9O3S3 and a molecular weight of 1050.26 g/mol. Its IUPAC name is 2,6-difluoro-N-(4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)benzamide;12-nitro-4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene;4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-amine.

Molecular Properties

Compound Name2,6-difluoro-N-(4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)benzamide;12-nitro-4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene;4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-amine
PubChem CID157220633
Molecular FormulaC58H45F2N9O3S3
Molecular Weight1050.26 g/mol
Exact Mass1049.28
IUPAC Name2,6-difluoro-N-(4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)benzamide;12-nitro-4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene;4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-amine
SMILESNc1ccc2c(c1)CCCc1sc(-c3cccnc3)nc1-2.O=C(Nc1ccc2c(c1)CCCc1sc(-c3cccnc3)nc1-2)c1c(F)cccc1F.O=[N+]([O-])c1ccc2c(c1)CCCc1sc(-c3cccnc3)nc1-2
InChIInChI=1S/C24H17F2N3OS.C17H13N3O2S.C17H15N3S/c25-18-6-2-7-19(26)21(18)23(30)28-16-9-10-17-14(12-16)4-1-8-20-22(17)29-24(31-20)15-5-3-11-27-13-15;21-20(22)13-6-7-14-11(9-13)3-1-5-15-16(14)19-17(23-15)12-4-2-8-18-10-12;18-13-6-7-14-11(9-13)3-1-5-15-16(14)20-17(21-15)12-4-2-8-19-10-12/h2-3,5-7,9-13H,1,4,8H2,(H,28,30);2,4,6-10H,1,3,5H2;2,4,6-10H,1,3,5,18H2
InChIKeyASYGZFLLGIXBEH-UHFFFAOYSA-N
XLogP14.10
TPSA175.60 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.26
LogP ≤ 514.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,6-difluoro-N-(4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)benzamide;12-nitro-4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene;4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)benzamide;12-nitro-4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene;4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-amine?
The IUPAC name of 2,6-difluoro-N-(4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)benzamide;12-nitro-4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene;4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-amine (CID 157220633) is 2,6-difluoro-N-(4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)benzamide;12-nitro-4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene;4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-amine.
What is the SMILES notation for 2,6-difluoro-N-(4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)benzamide;12-nitro-4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene;4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-amine?
The canonical SMILES for 2,6-difluoro-N-(4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)benzamide;12-nitro-4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene;4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-amine is Nc1ccc2c(c1)CCCc1sc(-c3cccnc3)nc1-2.O=C(Nc1ccc2c(c1)CCCc1sc(-c3cccnc3)nc1-2)c1c(F)cccc1F.O=[N+]([O-])c1ccc2c(c1)CCCc1sc(-c3cccnc3)nc1-2.
What is the InChIKey of 2,6-difluoro-N-(4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)benzamide;12-nitro-4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene;4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-amine?
The InChIKey is ASYGZFLLGIXBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N3OS.C17H13N3O2S.C17H15N3S/c25-18-6-2-7-19(26)21(18)23(30)28-16-9-10-17-14(12-16)4-1-8-20-22(17)29-24(31-20)15-5-3-11-27-13-15;21-20(22)13-6-7-14-11(9-13)3-1-5-15-16(14)19-17(23-15)12-4-2-8-18-10-12;18-13-6-7-14-11(9-13)3-1-5-15-16(14)20-17(21-15)12-4-2-8-19-10-12/h2-3,5-7,9-13H,1,4,8H2,(H,28,30);2,4,6-10H,1,3,5H2;2,4,6-10H,1,3,5,18H2.
What are the key properties of 2,6-difluoro-N-(4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)benzamide;12-nitro-4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene;4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-amine?
2,6-difluoro-N-(4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)benzamide;12-nitro-4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene;4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-amine has a molecular weight of 1050.26 g/mol, XLogP of 14.10, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-(4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)benzamide;12-nitro-4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene;4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-amine is sourced from PubChem (CID 157220633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).