2-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide

C22H21FN4O2S — CID 158835647

IUPAC2-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)(C)c1nc(C(=O)NCc2ccc(-c3ccnc4c3CC(=O)N4)cc2F)cs1
InChIInChI=1S/C22H21FN4O2S/c1-22(2,3)21-26-17(11-30-21)20(29)25-10-13-5-4-12(8-16(13)23)14-6-7-24-19-15(14)9-18(28)27-19/h4-8,11H,9-10H2,1-3H3,(H,25,29)(H,24,27,28)
InChIKeyIXPFANDQZACUBO-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.07
Rot. Bonds4

About 2-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide

2-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 158835647) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID158835647
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name2-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)(C)c1nc(C(=O)NCc2ccc(-c3ccnc4c3CC(=O)N4)cc2F)cs1
InChIInChI=1S/C22H21FN4O2S/c1-22(2,3)21-26-17(11-30-21)20(29)25-10-13-5-4-12(8-16(13)23)14-6-7-24-19-15(14)9-18(28)27-19/h4-8,11H,9-10H2,1-3H3,(H,25,29)(H,24,27,28)
InChIKeyIXPFANDQZACUBO-UHFFFAOYSA-N
XLogP4.07
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide (CID 158835647) is 2-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide is CC(C)(C)c1nc(C(=O)NCc2ccc(-c3ccnc4c3CC(=O)N4)cc2F)cs1.
What is the InChIKey of 2-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is IXPFANDQZACUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-22(2,3)21-26-17(11-30-21)20(29)25-10-13-5-4-12(8-16(13)23)14-6-7-24-19-15(14)9-18(28)27-19/h4-8,11H,9-10H2,1-3H3,(H,25,29)(H,24,27,28).
What are the key properties of 2-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
2-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[[2-fluoro-4-(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 158835647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).