9-cyano-10-(5-fluoro-2-iodophenyl)-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

C27H21FIN7O2S — CID 71048423

IUPAC9-cyano-10-(5-fluoro-2-iodophenyl)-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)ccc2I)nc2sc(C(=O)NCCN3CCCC3)c3c2c1N(c1ccncc1)C(=O)N3
InChIInChI=1S/C27H21FIN7O2S/c28-15-3-4-19(29)17(13-15)21-18(14-30)23-20-22(34-27(38)36(23)16-5-7-31-8-6-16)24(39-26(20)33-21)25(37)32-9-12-35-10-1-2-11-35/h3-8,13H,1-2,9-12H2,(H,32,37)(H,34,38)
InChIKeyVZAHXCGHKHRODR-UHFFFAOYSA-N
MW653.48 g/mol
LogP5.48
Rot. Bonds6

About 9-cyano-10-(5-fluoro-2-iodophenyl)-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-iodophenyl)-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 71048423) has the molecular formula C27H21FIN7O2S and a molecular weight of 653.48 g/mol. Its IUPAC name is 9-cyano-10-(5-fluoro-2-iodophenyl)-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-iodophenyl)-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 CID71048423
Molecular FormulaC27H21FIN7O2S
Molecular Weight653.48 g/mol
Exact Mass653.05
IUPAC Name9-cyano-10-(5-fluoro-2-iodophenyl)-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)ccc2I)nc2sc(C(=O)NCCN3CCCC3)c3c2c1N(c1ccncc1)C(=O)N3
InChIInChI=1S/C27H21FIN7O2S/c28-15-3-4-19(29)17(13-15)21-18(14-30)23-20-22(34-27(38)36(23)16-5-7-31-8-6-16)24(39-26(20)33-21)25(37)32-9-12-35-10-1-2-11-35/h3-8,13H,1-2,9-12H2,(H,32,37)(H,34,38)
InChIKeyVZAHXCGHKHRODR-UHFFFAOYSA-N
XLogP5.48
TPSA114.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.48
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-iodophenyl)-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-iodophenyl)-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 71048423) is 9-cyano-10-(5-fluoro-2-iodophenyl)-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-iodophenyl)-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-iodophenyl)-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)ccc2I)nc2sc(C(=O)NCCN3CCCC3)c3c2c1N(c1ccncc1)C(=O)N3.
What is the InChIKey of 9-cyano-10-(5-fluoro-2-iodophenyl)-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 VZAHXCGHKHRODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FIN7O2S/c28-15-3-4-19(29)17(13-15)21-18(14-30)23-20-22(34-27(38)36(23)16-5-7-31-8-6-16)24(39-26(20)33-21)25(37)32-9-12-35-10-1-2-11-35/h3-8,13H,1-2,9-12H2,(H,32,37)(H,34,38).
What are the key properties of 9-cyano-10-(5-fluoro-2-iodophenyl)-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-iodophenyl)-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 653.48 g/mol, XLogP of 5.48, 6 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-iodophenyl)-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 71048423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).