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

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

methyl 10-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]decanoate (PubChem CID 146161314) has the molecular formula C37H49F2N7O4S and a molecular weight of 725.91 g/mol. Its IUPAC name is methyl 10-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]decanoate.

Molecular Properties

Compound Name	methyl 10-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]decanoate
PubChem CID	146161314
Molecular Formula	C37H49F2N7O4S
Molecular Weight	725.91 g/mol
Exact Mass	725.35
IUPAC Name	methyl 10-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]decanoate
SMILES	CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CCCCCCCCCC(=O)OC)CC4)ccc32)c1F
InChI	InChI=1S/C37H49F2N7O4S/c1-4-22-51(48,49)43-31-14-13-30(38)37(35(31)39)46-25-29(27-23-40-26-41-24-27)36-32(46)15-16-33(42-36)44(2)28-17-20-45(21-18-28)19-11-9-7-5-6-8-10-12-34(47)50-3/h13-16,23-26,28,43H,4-12,17-22H2,1-3H3
InChIKey	TVEQZYKNFGDDFF-UHFFFAOYSA-N
XLogP	7.11
TPSA	122.55 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	18
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.91
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 10-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]decanoate?

The IUPAC name of methyl 10-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]decanoate (CID 146161314) is methyl 10-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]decanoate.

What is the SMILES notation for methyl 10-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]decanoate?

The canonical SMILES for methyl 10-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]decanoate is CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CCCCCCCCCC(=O)OC)CC4)ccc32)c1F.

What is the InChIKey of methyl 10-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]decanoate?

The InChIKey is TVEQZYKNFGDDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49F2N7O4S/c1-4-22-51(48,49)43-31-14-13-30(38)37(35(31)39)46-25-29(27-23-40-26-41-24-27)36-32(46)15-16-33(42-36)44(2)28-17-20-45(21-18-28)19-11-9-7-5-6-8-10-12-34(47)50-3/h13-16,23-26,28,43H,4-12,17-22H2,1-3H3.

What are the key properties of methyl 10-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]decanoate?

methyl 10-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]decanoate has a molecular weight of 725.91 g/mol, XLogP of 7.11, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 10-[4-[[1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidin-1-yl]decanoate is sourced from PubChem (CID 146161314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).