(Z)-2-[14-[(Z)-1-cyano-3-imino-1-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-1-en-2-yl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-(2,3,5,6-tetrafluoro-4-pyridinyl)but-2-enedinitrile

C32H10F8N8S3 — CID 122494948

IUPAC(Z)-2-[14-[(Z)-1-cyano-3-imino-1-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-1-en-2-yl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-(2,3,5,6-tetrafluoro-4-pyridinyl)but-2-enedinitrile
SMILES[H]/N=C/C(=C(/C#N)c1c(F)c(F)nc(F)c1F)c1cc2c(s1)c1sc3c4sc(/C(C#N)=C(\C#N)c5c(F)c(F)nc(F)c5F)cc4n(C)c3c1n2C
InChIInChI=1S/C32H10F8N8S3/c1-47-13-3-15(9(5-41)11(7-43)17-19(33)29(37)45-30(38)20(17)34)49-25(13)27-23(47)24-28(51-27)26-14(48(24)2)4-16(50-26)10(6-42)12(8-44)18-21(35)31(39)46-32(40)22(18)36/h3-5,41H,1-2H3/b11-9+,12-10+,41-5+
InChIKeyAXEUZJPLSOVDMV-SZOJEQKESA-N
MW754.67 g/mol
LogP9.11
Rot. Bonds5

About (Z)-2-[14-[(Z)-1-cyano-3-imino-1-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-1-en-2-yl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-(2,3,5,6-tetrafluoro-4-pyridinyl)but-2-enedinitrile

(Z)-2-[14-[(Z)-1-cyano-3-imino-1-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-1-en-2-yl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-(2,3,5,6-tetrafluoro-4-pyridinyl)but-2-enedinitrile (PubChem CID 122494948) has the molecular formula C32H10F8N8S3 and a molecular weight of 754.67 g/mol. Its IUPAC name is (Z)-2-[14-[(Z)-1-cyano-3-imino-1-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-1-en-2-yl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-(2,3,5,6-tetrafluoro-4-pyridinyl)but-2-enedinitrile.

Molecular Properties

Compound Name(Z)-2-[14-[(Z)-1-cyano-3-imino-1-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-1-en-2-yl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-(2,3,5,6-tetrafluoro-4-pyridinyl)but-2-enedinitrile
PubChem CID122494948
Molecular FormulaC32H10F8N8S3
Molecular Weight754.67 g/mol
Exact Mass754.01
IUPAC Name(Z)-2-[14-[(Z)-1-cyano-3-imino-1-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-1-en-2-yl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-(2,3,5,6-tetrafluoro-4-pyridinyl)but-2-enedinitrile
SMILES[H]/N=C/C(=C(/C#N)c1c(F)c(F)nc(F)c1F)c1cc2c(s1)c1sc3c4sc(/C(C#N)=C(\C#N)c5c(F)c(F)nc(F)c5F)cc4n(C)c3c1n2C
InChIInChI=1S/C32H10F8N8S3/c1-47-13-3-15(9(5-41)11(7-43)17-19(33)29(37)45-30(38)20(17)34)49-25(13)27-23(47)24-28(51-27)26-14(48(24)2)4-16(50-26)10(6-42)12(8-44)18-21(35)31(39)46-32(40)22(18)36/h3-5,41H,1-2H3/b11-9+,12-10+,41-5+
InChIKeyAXEUZJPLSOVDMV-SZOJEQKESA-N
XLogP9.11
TPSA130.86 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.67
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (Z)-2-[14-[(Z)-1-cyano-3-imino-1-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-1-en-2-yl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-(2,3,5,6-tetrafluoro-4-pyridinyl)but-2-enedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[14-[(Z)-1-cyano-3-imino-1-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-1-en-2-yl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-(2,3,5,6-tetrafluoro-4-pyridinyl)but-2-enedinitrile?
The IUPAC name of (Z)-2-[14-[(Z)-1-cyano-3-imino-1-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-1-en-2-yl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-(2,3,5,6-tetrafluoro-4-pyridinyl)but-2-enedinitrile (CID 122494948) is (Z)-2-[14-[(Z)-1-cyano-3-imino-1-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-1-en-2-yl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-(2,3,5,6-tetrafluoro-4-pyridinyl)but-2-enedinitrile.
What is the SMILES notation for (Z)-2-[14-[(Z)-1-cyano-3-imino-1-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-1-en-2-yl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-(2,3,5,6-tetrafluoro-4-pyridinyl)but-2-enedinitrile?
The canonical SMILES for (Z)-2-[14-[(Z)-1-cyano-3-imino-1-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-1-en-2-yl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-(2,3,5,6-tetrafluoro-4-pyridinyl)but-2-enedinitrile is [H]/N=C/C(=C(/C#N)c1c(F)c(F)nc(F)c1F)c1cc2c(s1)c1sc3c4sc(/C(C#N)=C(\C#N)c5c(F)c(F)nc(F)c5F)cc4n(C)c3c1n2C.
What is the InChIKey of (Z)-2-[14-[(Z)-1-cyano-3-imino-1-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-1-en-2-yl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-(2,3,5,6-tetrafluoro-4-pyridinyl)but-2-enedinitrile?
The InChIKey is AXEUZJPLSOVDMV-SZOJEQKESA-N. The full InChI is InChI=1S/C32H10F8N8S3/c1-47-13-3-15(9(5-41)11(7-43)17-19(33)29(37)45-30(38)20(17)34)49-25(13)27-23(47)24-28(51-27)26-14(48(24)2)4-16(50-26)10(6-42)12(8-44)18-21(35)31(39)46-32(40)22(18)36/h3-5,41H,1-2H3/b11-9+,12-10+,41-5+.
What are the key properties of (Z)-2-[14-[(Z)-1-cyano-3-imino-1-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-1-en-2-yl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-(2,3,5,6-tetrafluoro-4-pyridinyl)but-2-enedinitrile?
(Z)-2-[14-[(Z)-1-cyano-3-imino-1-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-1-en-2-yl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-(2,3,5,6-tetrafluoro-4-pyridinyl)but-2-enedinitrile has a molecular weight of 754.67 g/mol, XLogP of 9.11, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[14-[(Z)-1-cyano-3-imino-1-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-1-en-2-yl]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-(2,3,5,6-tetrafluoro-4-pyridinyl)but-2-enedinitrile is sourced from PubChem (CID 122494948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).