3-fluoro-4-[3-[3-fluoro-4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide

C27H29F3N6O3S — CID 66581862

IUPAC3-fluoro-4-[3-[3-fluoro-4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide
SMILESO=c1nc2[nH]c(-c3ccc(S(=O)(=O)NC4CCNCC4)cc3F)cc2cn1-c1ccc(CNCCCF)c(F)c1
InChIInChI=1S/C27H29F3N6O3S/c28-8-1-9-32-15-17-2-3-20(13-23(17)29)36-16-18-12-25(33-26(18)34-27(36)37)22-5-4-21(14-24(22)30)40(38,39)35-19-6-10-31-11-7-19/h2-5,12-14,16,19,31-32,35H,1,6-11,15H2,(H,33,34,37)
InChIKeyVYZIRQGKTZPLSH-UHFFFAOYSA-N
MW574.63 g/mol
LogP3.14
Rot. Bonds10

About 3-fluoro-4-[3-[3-fluoro-4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide

3-fluoro-4-[3-[3-fluoro-4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide (PubChem CID 66581862) has the molecular formula C27H29F3N6O3S and a molecular weight of 574.63 g/mol. Its IUPAC name is 3-fluoro-4-[3-[3-fluoro-4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[3-[3-fluoro-4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide
PubChem CID66581862
Molecular FormulaC27H29F3N6O3S
Molecular Weight574.63 g/mol
Exact Mass574.20
IUPAC Name3-fluoro-4-[3-[3-fluoro-4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide
SMILESO=c1nc2[nH]c(-c3ccc(S(=O)(=O)NC4CCNCC4)cc3F)cc2cn1-c1ccc(CNCCCF)c(F)c1
InChIInChI=1S/C27H29F3N6O3S/c28-8-1-9-32-15-17-2-3-20(13-23(17)29)36-16-18-12-25(33-26(18)34-27(36)37)22-5-4-21(14-24(22)30)40(38,39)35-19-6-10-31-11-7-19/h2-5,12-14,16,19,31-32,35H,1,6-11,15H2,(H,33,34,37)
InChIKeyVYZIRQGKTZPLSH-UHFFFAOYSA-N
XLogP3.14
TPSA120.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-[3-[3-fluoro-4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide 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 3-fluoro-4-[3-[3-fluoro-4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide?
The IUPAC name of 3-fluoro-4-[3-[3-fluoro-4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide (CID 66581862) is 3-fluoro-4-[3-[3-fluoro-4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-[3-[3-fluoro-4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[3-[3-fluoro-4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide is O=c1nc2[nH]c(-c3ccc(S(=O)(=O)NC4CCNCC4)cc3F)cc2cn1-c1ccc(CNCCCF)c(F)c1.
What is the InChIKey of 3-fluoro-4-[3-[3-fluoro-4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide?
The InChIKey is VYZIRQGKTZPLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O3S/c28-8-1-9-32-15-17-2-3-20(13-23(17)29)36-16-18-12-25(33-26(18)34-27(36)37)22-5-4-21(14-24(22)30)40(38,39)35-19-6-10-31-11-7-19/h2-5,12-14,16,19,31-32,35H,1,6-11,15H2,(H,33,34,37).
What are the key properties of 3-fluoro-4-[3-[3-fluoro-4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide?
3-fluoro-4-[3-[3-fluoro-4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide has a molecular weight of 574.63 g/mol, XLogP of 3.14, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-[3-fluoro-4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 66581862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).