N-[3-[2-tert-butyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide

C23H25FN6O2S2 — CID 90480186

IUPACN-[3-[2-tert-butyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide
SMILESCC(C)(C)c1nc(-c2cccc(NS(=O)(=O)N3CCCC3)c2F)c(-c2ncnc3[nH]ccc23)s1
InChIInChI=1S/C23H25FN6O2S2/c1-23(2,3)22-28-19(20(33-22)18-15-9-10-25-21(15)27-13-26-18)14-7-6-8-16(17(14)24)29-34(31,32)30-11-4-5-12-30/h6-10,13,29H,4-5,11-12H2,1-3H3,(H,25,26,27)
InChIKeyADAGPCVSZJXYQC-UHFFFAOYSA-N
MW500.63 g/mol
LogP4.94
Rot. Bonds5

About N-[3-[2-tert-butyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide

N-[3-[2-tert-butyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide (PubChem CID 90480186) has the molecular formula C23H25FN6O2S2 and a molecular weight of 500.63 g/mol. Its IUPAC name is N-[3-[2-tert-butyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-tert-butyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide
PubChem CID90480186
Molecular FormulaC23H25FN6O2S2
Molecular Weight500.63 g/mol
Exact Mass500.15
IUPAC NameN-[3-[2-tert-butyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide
SMILESCC(C)(C)c1nc(-c2cccc(NS(=O)(=O)N3CCCC3)c2F)c(-c2ncnc3[nH]ccc23)s1
InChIInChI=1S/C23H25FN6O2S2/c1-23(2,3)22-28-19(20(33-22)18-15-9-10-25-21(15)27-13-26-18)14-7-6-8-16(17(14)24)29-34(31,32)30-11-4-5-12-30/h6-10,13,29H,4-5,11-12H2,1-3H3,(H,25,26,27)
InChIKeyADAGPCVSZJXYQC-UHFFFAOYSA-N
XLogP4.94
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[2-tert-butyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-tert-butyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide?
The IUPAC name of N-[3-[2-tert-butyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide (CID 90480186) is N-[3-[2-tert-butyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for N-[3-[2-tert-butyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide?
The canonical SMILES for N-[3-[2-tert-butyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide is CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)N3CCCC3)c2F)c(-c2ncnc3[nH]ccc23)s1.
What is the InChIKey of N-[3-[2-tert-butyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide?
The InChIKey is ADAGPCVSZJXYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O2S2/c1-23(2,3)22-28-19(20(33-22)18-15-9-10-25-21(15)27-13-26-18)14-7-6-8-16(17(14)24)29-34(31,32)30-11-4-5-12-30/h6-10,13,29H,4-5,11-12H2,1-3H3,(H,25,26,27).
What are the key properties of N-[3-[2-tert-butyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide?
N-[3-[2-tert-butyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide has a molecular weight of 500.63 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-tert-butyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 90480186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).