10-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]decanoic acid

C36H47F2N7O4S — CID 146161307

IUPAC10-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]decanoic acid
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CCCCCCCCCC(=O)O)CC4)ccc32)c1F
InChIInChI=1S/C36H47F2N7O4S/c1-3-21-50(48,49)42-30-13-12-29(37)36(34(30)38)45-24-28(26-22-39-25-40-23-26)35-31(45)14-15-32(41-35)43(2)27-16-19-44(20-17-27)18-10-8-6-4-5-7-9-11-33(46)47/h12-15,22-25,27,42H,3-11,16-21H2,1-2H3,(H,46,47)
InChIKeyQTLZMBLAELEQRL-UHFFFAOYSA-N
MW711.88 g/mol
LogP7.02
Rot. Bonds18

About 10-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]decanoic acid

10-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]decanoic acid (PubChem CID 146161307) has the molecular formula C36H47F2N7O4S and a molecular weight of 711.88 g/mol. Its IUPAC name is 10-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]decanoic acid.

Molecular Properties

Compound Name10-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]decanoic acid
PubChem CID146161307
Molecular FormulaC36H47F2N7O4S
Molecular Weight711.88 g/mol
Exact Mass711.34
IUPAC Name10-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]decanoic acid
SMILESCCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CCCCCCCCCC(=O)O)CC4)ccc32)c1F
InChIInChI=1S/C36H47F2N7O4S/c1-3-21-50(48,49)42-30-13-12-29(37)36(34(30)38)45-24-28(26-22-39-25-40-23-26)35-31(45)14-15-32(41-35)43(2)27-16-19-44(20-17-27)18-10-8-6-4-5-7-9-11-33(46)47/h12-15,22-25,27,42H,3-11,16-21H2,1-2H3,(H,46,47)
InChIKeyQTLZMBLAELEQRL-UHFFFAOYSA-N
XLogP7.02
TPSA133.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.88
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 10-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]decanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

pan-RAF Inhibitor XP-102
CID 60152613
N-[3-[2-[(1-ethylpiperidin-4-yl)-methylamino]-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-5-yl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 60151664
N-[3-[2-[(1-cyclopropylpiperidin-4-yl)-methylamino]-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-5-yl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 60151665
N-[2,4-difluoro-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-5-yl]phenyl]propane-1-sulfonamide
CID 60151666
N-[2,4-difluoro-3-[2-[methyl(piperidin-4-yl)amino]-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-5-yl]phenyl]propane-1-sulfonamide
CID 60151803
N-[2,4-difluoro-3-[2-[[1-(2-methoxyethyl)piperidin-4-yl]-methylamino]-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-5-yl]phenyl]propane-1-sulfonamide
CID 60151804
US11420970, Example 58
CID 156073236
US11420970, Example 59
CID 165436679
N-(3-{5-[(1-acetylpiperidin-4-yl)(methyl)amino]-3-(pyrimidin-5-yl)-1H-pyrrolo[3,2-b]pyridin-1-yl}-2,4-difluorophenyl)propane-1-sulfonamide
CID 142574745
US11420970, Example 319
CID 156073334
N-(2,4-difluoro-3-(5-(methyl(piperidin-4-yl)amino)-3-(pyrimidin-5-yl)-1H-pyrrolo[3,2-b]pyridin-1-yl)phenyl)propane-1-sulfonamide
CID 60151667
US20250352549, Example 144
CID 176050891

Frequently Asked Questions

What is the IUPAC name of 10-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]decanoic acid?
The IUPAC name of 10-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]decanoic acid (CID 146161307) is 10-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]decanoic acid.
What is the SMILES notation for 10-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]decanoic acid?
The canonical SMILES for 10-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]decanoic acid is CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CCCCCCCCCC(=O)O)CC4)ccc32)c1F.
What is the InChIKey of 10-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]decanoic acid?
The InChIKey is QTLZMBLAELEQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47F2N7O4S/c1-3-21-50(48,49)42-30-13-12-29(37)36(34(30)38)45-24-28(26-22-39-25-40-23-26)35-31(45)14-15-32(41-35)43(2)27-16-19-44(20-17-27)18-10-8-6-4-5-7-9-11-33(46)47/h12-15,22-25,27,42H,3-11,16-21H2,1-2H3,(H,46,47).
What are the key properties of 10-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]decanoic acid?
10-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]decanoic acid has a molecular weight of 711.88 g/mol, XLogP of 7.02, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]decanoic acid is sourced from PubChem (CID 146161307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).