9-cyano-10-[5-fluoro-2-(iodomethyl)phenyl]-6-oxo-7-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxamide

C28H23FIN7O2S — CID 89333774

IUPAC9-cyano-10-[5-fluoro-2-(iodomethyl)phenyl]-6-oxo-7-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxamide
SMILESN#Cc1c(-c2cc(F)ccc2CI)nc2sc(C(=O)NCCN3CCCC3)c3c2c1N(c1ccncc1)C(=O)N3
InChIInChI=1S/C28H23FIN7O2S/c29-17-4-3-16(14-30)19(13-17)22-20(15-31)24-21-23(35-28(39)37(24)18-5-7-32-8-6-18)25(40-27(21)34-22)26(38)33-9-12-36-10-1-2-11-36/h3-8,13H,1-2,9-12,14H2,(H,33,38)(H,35,39)
InChIKeyUNRFTKMXCNLSIY-UHFFFAOYSA-N
MW667.51 g/mol
LogP5.81
Rot. Bonds7

About 9-cyano-10-[5-fluoro-2-(iodomethyl)phenyl]-6-oxo-7-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxamide

9-cyano-10-[5-fluoro-2-(iodomethyl)phenyl]-6-oxo-7-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxamide (PubChem CID 89333774) has the molecular formula C28H23FIN7O2S and a molecular weight of 667.51 g/mol. Its IUPAC name is 9-cyano-10-[5-fluoro-2-(iodomethyl)phenyl]-6-oxo-7-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxamide.

Molecular Properties

Compound Name9-cyano-10-[5-fluoro-2-(iodomethyl)phenyl]-6-oxo-7-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxamide
PubChem CID89333774
Molecular FormulaC28H23FIN7O2S
Molecular Weight667.51 g/mol
Exact Mass667.07
IUPAC Name9-cyano-10-[5-fluoro-2-(iodomethyl)phenyl]-6-oxo-7-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxamide
SMILESN#Cc1c(-c2cc(F)ccc2CI)nc2sc(C(=O)NCCN3CCCC3)c3c2c1N(c1ccncc1)C(=O)N3
InChIInChI=1S/C28H23FIN7O2S/c29-17-4-3-16(14-30)19(13-17)22-20(15-31)24-21-23(35-28(39)37(24)18-5-7-32-8-6-18)25(40-27(21)34-22)26(38)33-9-12-36-10-1-2-11-36/h3-8,13H,1-2,9-12,14H2,(H,33,38)(H,35,39)
InChIKeyUNRFTKMXCNLSIY-UHFFFAOYSA-N
XLogP5.81
TPSA114.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.51
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-cyano-10-[5-fluoro-2-(iodomethyl)phenyl]-6-oxo-7-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxamide?
The IUPAC name of 9-cyano-10-[5-fluoro-2-(iodomethyl)phenyl]-6-oxo-7-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxamide (CID 89333774) is 9-cyano-10-[5-fluoro-2-(iodomethyl)phenyl]-6-oxo-7-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxamide.
What is the SMILES notation for 9-cyano-10-[5-fluoro-2-(iodomethyl)phenyl]-6-oxo-7-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxamide?
The canonical SMILES for 9-cyano-10-[5-fluoro-2-(iodomethyl)phenyl]-6-oxo-7-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxamide is N#Cc1c(-c2cc(F)ccc2CI)nc2sc(C(=O)NCCN3CCCC3)c3c2c1N(c1ccncc1)C(=O)N3.
What is the InChIKey of 9-cyano-10-[5-fluoro-2-(iodomethyl)phenyl]-6-oxo-7-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxamide?
The InChIKey is UNRFTKMXCNLSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FIN7O2S/c29-17-4-3-16(14-30)19(13-17)22-20(15-31)24-21-23(35-28(39)37(24)18-5-7-32-8-6-18)25(40-27(21)34-22)26(38)33-9-12-36-10-1-2-11-36/h3-8,13H,1-2,9-12,14H2,(H,33,38)(H,35,39).
What are the key properties of 9-cyano-10-[5-fluoro-2-(iodomethyl)phenyl]-6-oxo-7-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxamide?
9-cyano-10-[5-fluoro-2-(iodomethyl)phenyl]-6-oxo-7-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxamide has a molecular weight of 667.51 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyano-10-[5-fluoro-2-(iodomethyl)phenyl]-6-oxo-7-pyridin-4-yl-N-(2-pyrrolidin-1-ylethyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxamide is sourced from PubChem (CID 89333774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).