1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea

C25H26F2N8OS — CID 67972251

IUPAC1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea
SMILESO=C(Nc1csc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1)Nc1c(F)cc(F)cc1N1CCCC1
InChIInChI=1S/C25H26F2N8OS/c26-16-10-18(27)21(19(11-16)34-7-1-2-8-34)33-25(36)32-20-13-37-24(31-20)15-4-3-9-35(12-15)23-17-5-6-28-22(17)29-14-30-23/h5-6,10-11,13-15H,1-4,7-9,12H2,(H,28,29,30)(H2,32,33,36)
InChIKeyOKXXBNDSRJBLNM-UHFFFAOYSA-N
MW524.60 g/mol
LogP5.32
Rot. Bonds5

About 1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea

1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea (PubChem CID 67972251) has the molecular formula C25H26F2N8OS and a molecular weight of 524.60 g/mol. Its IUPAC name is 1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea.

Molecular Properties

Compound Name1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea
PubChem CID67972251
Molecular FormulaC25H26F2N8OS
Molecular Weight524.60 g/mol
Exact Mass524.19
IUPAC Name1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea
SMILESO=C(Nc1csc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1)Nc1c(F)cc(F)cc1N1CCCC1
InChIInChI=1S/C25H26F2N8OS/c26-16-10-18(27)21(19(11-16)34-7-1-2-8-34)33-25(36)32-20-13-37-24(31-20)15-4-3-9-35(12-15)23-17-5-6-28-22(17)29-14-30-23/h5-6,10-11,13-15H,1-4,7-9,12H2,(H,28,29,30)(H2,32,33,36)
InChIKeyOKXXBNDSRJBLNM-UHFFFAOYSA-N
XLogP5.32
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea 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 1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea?
The IUPAC name of 1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea (CID 67972251) is 1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea.
What is the SMILES notation for 1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea?
The canonical SMILES for 1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea is O=C(Nc1csc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1)Nc1c(F)cc(F)cc1N1CCCC1.
What is the InChIKey of 1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea?
The InChIKey is OKXXBNDSRJBLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N8OS/c26-16-10-18(27)21(19(11-16)34-7-1-2-8-34)33-25(36)32-20-13-37-24(31-20)15-4-3-9-35(12-15)23-17-5-6-28-22(17)29-14-30-23/h5-6,10-11,13-15H,1-4,7-9,12H2,(H,28,29,30)(H2,32,33,36).
What are the key properties of 1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea?
1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea has a molecular weight of 524.60 g/mol, XLogP of 5.32, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea is sourced from PubChem (CID 67972251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).