3,6-diamino-5-cyano-4-[4-methoxy-3-[(2,3,5-trifluoro-4-methylbenzoyl)amino]phenyl]thieno[2,3-b]pyridine-2-carboxamide

C24H17F3N6O3S — CID 87366628

IUPAC3,6-diamino-5-cyano-4-[4-methoxy-3-[(2,3,5-trifluoro-4-methylbenzoyl)amino]phenyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc(-c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23)cc1NC(=O)c1cc(F)c(C)c(F)c1F
InChIInChI=1S/C24H17F3N6O3S/c1-8-12(25)6-10(18(27)17(8)26)23(35)32-13-5-9(3-4-14(13)36-2)15-11(7-28)21(30)33-24-16(15)19(29)20(37-24)22(31)34/h3-6H,29H2,1-2H3,(H2,30,33)(H2,31,34)(H,32,35)
InChIKeyFUPTWHVLBWWWEX-UHFFFAOYSA-N
MW526.50 g/mol
LogP4.08
Rot. Bonds5

About 3,6-diamino-5-cyano-4-[4-methoxy-3-[(2,3,5-trifluoro-4-methylbenzoyl)amino]phenyl]thieno[2,3-b]pyridine-2-carboxamide

3,6-diamino-5-cyano-4-[4-methoxy-3-[(2,3,5-trifluoro-4-methylbenzoyl)amino]phenyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 87366628) has the molecular formula C24H17F3N6O3S and a molecular weight of 526.50 g/mol. Its IUPAC name is 3,6-diamino-5-cyano-4-[4-methoxy-3-[(2,3,5-trifluoro-4-methylbenzoyl)amino]phenyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3,6-diamino-5-cyano-4-[4-methoxy-3-[(2,3,5-trifluoro-4-methylbenzoyl)amino]phenyl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID87366628
Molecular FormulaC24H17F3N6O3S
Molecular Weight526.50 g/mol
Exact Mass526.10
IUPAC Name3,6-diamino-5-cyano-4-[4-methoxy-3-[(2,3,5-trifluoro-4-methylbenzoyl)amino]phenyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc(-c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23)cc1NC(=O)c1cc(F)c(C)c(F)c1F
InChIInChI=1S/C24H17F3N6O3S/c1-8-12(25)6-10(18(27)17(8)26)23(35)32-13-5-9(3-4-14(13)36-2)15-11(7-28)21(30)33-24-16(15)19(29)20(37-24)22(31)34/h3-6H,29H2,1-2H3,(H2,30,33)(H2,31,34)(H,32,35)
InChIKeyFUPTWHVLBWWWEX-UHFFFAOYSA-N
XLogP4.08
TPSA170.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.50
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-5-cyano-4-[4-methoxy-3-[(2,3,5-trifluoro-4-methylbenzoyl)amino]phenyl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3,6-diamino-5-cyano-4-[4-methoxy-3-[(2,3,5-trifluoro-4-methylbenzoyl)amino]phenyl]thieno[2,3-b]pyridine-2-carboxamide (CID 87366628) is 3,6-diamino-5-cyano-4-[4-methoxy-3-[(2,3,5-trifluoro-4-methylbenzoyl)amino]phenyl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3,6-diamino-5-cyano-4-[4-methoxy-3-[(2,3,5-trifluoro-4-methylbenzoyl)amino]phenyl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3,6-diamino-5-cyano-4-[4-methoxy-3-[(2,3,5-trifluoro-4-methylbenzoyl)amino]phenyl]thieno[2,3-b]pyridine-2-carboxamide is COc1ccc(-c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23)cc1NC(=O)c1cc(F)c(C)c(F)c1F.
What is the InChIKey of 3,6-diamino-5-cyano-4-[4-methoxy-3-[(2,3,5-trifluoro-4-methylbenzoyl)amino]phenyl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is FUPTWHVLBWWWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N6O3S/c1-8-12(25)6-10(18(27)17(8)26)23(35)32-13-5-9(3-4-14(13)36-2)15-11(7-28)21(30)33-24-16(15)19(29)20(37-24)22(31)34/h3-6H,29H2,1-2H3,(H2,30,33)(H2,31,34)(H,32,35).
What are the key properties of 3,6-diamino-5-cyano-4-[4-methoxy-3-[(2,3,5-trifluoro-4-methylbenzoyl)amino]phenyl]thieno[2,3-b]pyridine-2-carboxamide?
3,6-diamino-5-cyano-4-[4-methoxy-3-[(2,3,5-trifluoro-4-methylbenzoyl)amino]phenyl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 526.50 g/mol, XLogP of 4.08, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-5-cyano-4-[4-methoxy-3-[(2,3,5-trifluoro-4-methylbenzoyl)amino]phenyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 87366628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).