5-[3-(2-ethoxyethoxy)phenyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pentan-2-one

About 5-[3-(2-ethoxyethoxy)phenyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pentan-2-one

5-[3-(2-ethoxyethoxy)phenyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pentan-2-one (PubChem CID 160733089) has the molecular formula C33H38F2N4O3 and a molecular weight of 576.69 g/mol. Its IUPAC name is 5-[3-(2-ethoxyethoxy)phenyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pentan-2-one.

Molecular Properties

Compound Name	5-[3-(2-ethoxyethoxy)phenyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pentan-2-one
PubChem CID	160733089
Molecular Formula	C33H38F2N4O3
Molecular Weight	576.69 g/mol
Exact Mass	576.29
IUPAC Name	5-[3-(2-ethoxyethoxy)phenyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pentan-2-one
SMILES	CCOCCOc1cccc(CCCC(=O)C[C@@H]2CCC[C@H](Cc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1
InChI	InChI=1S/C33H38F2N4O3/c1-2-41-12-13-42-27-11-5-7-22(16-27)6-4-10-26(40)15-23-8-3-9-24(14-23)17-31-30(35)21-38-33(39-31)29-20-37-32-28(29)18-25(34)19-36-32/h5,7,11,16,18-21,23-24H,2-4,6,8-10,12-15,17H2,1H3,(H,36,37)/t23-,24+/m1/s1
InChIKey	RUPDYVIYKUVFFV-RPWUZVMVSA-N
XLogP	7.04
TPSA	89.99 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	14
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-ethoxyethoxy)phenyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pentan-2-one?

The IUPAC name of 5-[3-(2-ethoxyethoxy)phenyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pentan-2-one (CID 160733089) is 5-[3-(2-ethoxyethoxy)phenyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pentan-2-one.

What is the SMILES notation for 5-[3-(2-ethoxyethoxy)phenyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pentan-2-one?

The canonical SMILES for 5-[3-(2-ethoxyethoxy)phenyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pentan-2-one is CCOCCOc1cccc(CCCC(=O)C[C@@H]2CCC[C@H](Cc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1.

What is the InChIKey of 5-[3-(2-ethoxyethoxy)phenyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pentan-2-one?

The InChIKey is RUPDYVIYKUVFFV-RPWUZVMVSA-N. The full InChI is InChI=1S/C33H38F2N4O3/c1-2-41-12-13-42-27-11-5-7-22(16-27)6-4-10-26(40)15-23-8-3-9-24(14-23)17-31-30(35)21-38-33(39-31)29-20-37-32-28(29)18-25(34)19-36-32/h5,7,11,16,18-21,23-24H,2-4,6,8-10,12-15,17H2,1H3,(H,36,37)/t23-,24+/m1/s1.

What are the key properties of 5-[3-(2-ethoxyethoxy)phenyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pentan-2-one?

5-[3-(2-ethoxyethoxy)phenyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pentan-2-one has a molecular weight of 576.69 g/mol, XLogP of 7.04, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2-ethoxyethoxy)phenyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]cyclohexyl]pentan-2-one is sourced from PubChem (CID 160733089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).