(7R)-N,N-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]octanamide

C23H30F2N6O — CID 121353524

IUPAC(7R)-N,N-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]octanamide
SMILESCCN(CC)C(=O)CCCCC[C@@H](C)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C23H30F2N6O/c1-4-31(5-2)20(32)10-8-6-7-9-15(3)29-23-19(25)14-28-22(30-23)18-13-27-21-17(18)11-16(24)12-26-21/h11-15H,4-10H2,1-3H3,(H,26,27)(H,28,29,30)/t15-/m1/s1
InChIKeyAXPXMTQSLPCXPO-OAHLLOKOSA-N
MW444.53 g/mol
LogP4.92
Rot. Bonds11

About (7R)-N,N-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]octanamide

(7R)-N,N-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]octanamide (PubChem CID 121353524) has the molecular formula C23H30F2N6O and a molecular weight of 444.53 g/mol. Its IUPAC name is (7R)-N,N-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]octanamide.

Molecular Properties

Compound Name(7R)-N,N-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]octanamide
PubChem CID121353524
Molecular FormulaC23H30F2N6O
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Name(7R)-N,N-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]octanamide
SMILESCCN(CC)C(=O)CCCCC[C@@H](C)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C23H30F2N6O/c1-4-31(5-2)20(32)10-8-6-7-9-15(3)29-23-19(25)14-28-22(30-23)18-13-27-21-17(18)11-16(24)12-26-21/h11-15H,4-10H2,1-3H3,(H,26,27)(H,28,29,30)/t15-/m1/s1
InChIKeyAXPXMTQSLPCXPO-OAHLLOKOSA-N
XLogP4.92
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7R)-N,N-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]octanamide?
The IUPAC name of (7R)-N,N-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]octanamide (CID 121353524) is (7R)-N,N-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]octanamide.
What is the SMILES notation for (7R)-N,N-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]octanamide?
The canonical SMILES for (7R)-N,N-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]octanamide is CCN(CC)C(=O)CCCCC[C@@H](C)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.
What is the InChIKey of (7R)-N,N-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]octanamide?
The InChIKey is AXPXMTQSLPCXPO-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H30F2N6O/c1-4-31(5-2)20(32)10-8-6-7-9-15(3)29-23-19(25)14-28-22(30-23)18-13-27-21-17(18)11-16(24)12-26-21/h11-15H,4-10H2,1-3H3,(H,26,27)(H,28,29,30)/t15-/m1/s1.
What are the key properties of (7R)-N,N-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]octanamide?
(7R)-N,N-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]octanamide has a molecular weight of 444.53 g/mol, XLogP of 4.92, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-N,N-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]octanamide is sourced from PubChem (CID 121353524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).