3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]methylamino]-N-cyclopropyl-4-fluorobenzamide

C19H17BrFN5OS — CID 22019144

IUPAC3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]methylamino]-N-cyclopropyl-4-fluorobenzamide
SMILESO=C(NC1CC1)c1ccc(F)c(NCc2cnc(Nc3cccc(Br)n3)s2)c1
InChIInChI=1S/C19H17BrFN5OS/c20-16-2-1-3-17(25-16)26-19-23-10-13(28-19)9-22-15-8-11(4-7-14(15)21)18(27)24-12-5-6-12/h1-4,7-8,10,12,22H,5-6,9H2,(H,24,27)(H,23,25,26)
InChIKeyFZSXMLQGBINLPP-UHFFFAOYSA-N
MW462.35 g/mol
LogP4.69
Rot. Bonds7

About 3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]methylamino]-N-cyclopropyl-4-fluorobenzamide

3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]methylamino]-N-cyclopropyl-4-fluorobenzamide (PubChem CID 22019144) has the molecular formula C19H17BrFN5OS and a molecular weight of 462.35 g/mol. Its IUPAC name is 3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]methylamino]-N-cyclopropyl-4-fluorobenzamide.

Molecular Properties

Compound Name3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]methylamino]-N-cyclopropyl-4-fluorobenzamide
PubChem CID22019144
Molecular FormulaC19H17BrFN5OS
Molecular Weight462.35 g/mol
Exact Mass461.03
IUPAC Name3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]methylamino]-N-cyclopropyl-4-fluorobenzamide
SMILESO=C(NC1CC1)c1ccc(F)c(NCc2cnc(Nc3cccc(Br)n3)s2)c1
InChIInChI=1S/C19H17BrFN5OS/c20-16-2-1-3-17(25-16)26-19-23-10-13(28-19)9-22-15-8-11(4-7-14(15)21)18(27)24-12-5-6-12/h1-4,7-8,10,12,22H,5-6,9H2,(H,24,27)(H,23,25,26)
InChIKeyFZSXMLQGBINLPP-UHFFFAOYSA-N
XLogP4.69
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]methylamino]-N-cyclopropyl-4-fluorobenzamide?
The IUPAC name of 3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]methylamino]-N-cyclopropyl-4-fluorobenzamide (CID 22019144) is 3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]methylamino]-N-cyclopropyl-4-fluorobenzamide.
What is the SMILES notation for 3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]methylamino]-N-cyclopropyl-4-fluorobenzamide?
The canonical SMILES for 3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]methylamino]-N-cyclopropyl-4-fluorobenzamide is O=C(NC1CC1)c1ccc(F)c(NCc2cnc(Nc3cccc(Br)n3)s2)c1.
What is the InChIKey of 3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]methylamino]-N-cyclopropyl-4-fluorobenzamide?
The InChIKey is FZSXMLQGBINLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN5OS/c20-16-2-1-3-17(25-16)26-19-23-10-13(28-19)9-22-15-8-11(4-7-14(15)21)18(27)24-12-5-6-12/h1-4,7-8,10,12,22H,5-6,9H2,(H,24,27)(H,23,25,26).
What are the key properties of 3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]methylamino]-N-cyclopropyl-4-fluorobenzamide?
3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]methylamino]-N-cyclopropyl-4-fluorobenzamide has a molecular weight of 462.35 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]methylamino]-N-cyclopropyl-4-fluorobenzamide is sourced from PubChem (CID 22019144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).