2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]amino]-5-fluoropyridine-3-carbonitrile

C17H12ClFN4O2 — CID 86683879

IUPAC2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]amino]-5-fluoropyridine-3-carbonitrile
SMILESC[C@H](CN1C(=O)c2ccccc2C1=O)Nc1nc(Cl)c(C#N)cc1F
InChIInChI=1S/C17H12ClFN4O2/c1-9(21-15-13(19)6-10(7-20)14(18)22-15)8-23-16(24)11-4-2-3-5-12(11)17(23)25/h2-6,9H,8H2,1H3,(H,21,22)/t9-/m1/s1
InChIKeyVOFDIPUEEZWSPE-SECBINFHSA-N
MW358.76 g/mol
LogP2.84
Rot. Bonds4

About 2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]amino]-5-fluoropyridine-3-carbonitrile

2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]amino]-5-fluoropyridine-3-carbonitrile (PubChem CID 86683879) has the molecular formula C17H12ClFN4O2 and a molecular weight of 358.76 g/mol. Its IUPAC name is 2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]amino]-5-fluoropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]amino]-5-fluoropyridine-3-carbonitrile
PubChem CID86683879
Molecular FormulaC17H12ClFN4O2
Molecular Weight358.76 g/mol
Exact Mass358.06
IUPAC Name2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]amino]-5-fluoropyridine-3-carbonitrile
SMILESC[C@H](CN1C(=O)c2ccccc2C1=O)Nc1nc(Cl)c(C#N)cc1F
InChIInChI=1S/C17H12ClFN4O2/c1-9(21-15-13(19)6-10(7-20)14(18)22-15)8-23-16(24)11-4-2-3-5-12(11)17(23)25/h2-6,9H,8H2,1H3,(H,21,22)/t9-/m1/s1
InChIKeyVOFDIPUEEZWSPE-SECBINFHSA-N
XLogP2.84
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.76
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]amino]-5-fluoropyridine-3-carbonitrile?
The IUPAC name of 2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]amino]-5-fluoropyridine-3-carbonitrile (CID 86683879) is 2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]amino]-5-fluoropyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]amino]-5-fluoropyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]amino]-5-fluoropyridine-3-carbonitrile is C[C@H](CN1C(=O)c2ccccc2C1=O)Nc1nc(Cl)c(C#N)cc1F.
What is the InChIKey of 2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]amino]-5-fluoropyridine-3-carbonitrile?
The InChIKey is VOFDIPUEEZWSPE-SECBINFHSA-N. The full InChI is InChI=1S/C17H12ClFN4O2/c1-9(21-15-13(19)6-10(7-20)14(18)22-15)8-23-16(24)11-4-2-3-5-12(11)17(23)25/h2-6,9H,8H2,1H3,(H,21,22)/t9-/m1/s1.
What are the key properties of 2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]amino]-5-fluoropyridine-3-carbonitrile?
2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]amino]-5-fluoropyridine-3-carbonitrile has a molecular weight of 358.76 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]amino]-5-fluoropyridine-3-carbonitrile is sourced from PubChem (CID 86683879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).