(5S)-5-[3-(difluoromethyl)-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile

C16H14F2N2O2 — CID 155566325

IUPAC(5S)-5-[3-(difluoromethyl)-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile
SMILESCO[C@]1(c2ncccc2C(F)F)C=C(C#N)C(=O)C2(CC2)C1
InChIInChI=1S/C16H14F2N2O2/c1-22-16(12-11(14(17)18)3-2-6-20-12)7-10(8-19)13(21)15(9-16)4-5-15/h2-3,6-7,14H,4-5,9H2,1H3/t16-/m1/s1
InChIKeyGTNVTONZQZYADB-MRXNPFEDSA-N
MW304.30 g/mol
LogP3.06
Rot. Bonds3

About (5S)-5-[3-(difluoromethyl)-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile

(5S)-5-[3-(difluoromethyl)-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile (PubChem CID 155566325) has the molecular formula C16H14F2N2O2 and a molecular weight of 304.30 g/mol. Its IUPAC name is (5S)-5-[3-(difluoromethyl)-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile.

Molecular Properties

Compound Name(5S)-5-[3-(difluoromethyl)-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile
PubChem CID155566325
Molecular FormulaC16H14F2N2O2
Molecular Weight304.30 g/mol
Exact Mass304.10
IUPAC Name(5S)-5-[3-(difluoromethyl)-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile
SMILESCO[C@]1(c2ncccc2C(F)F)C=C(C#N)C(=O)C2(CC2)C1
InChIInChI=1S/C16H14F2N2O2/c1-22-16(12-11(14(17)18)3-2-6-20-12)7-10(8-19)13(21)15(9-16)4-5-15/h2-3,6-7,14H,4-5,9H2,1H3/t16-/m1/s1
InChIKeyGTNVTONZQZYADB-MRXNPFEDSA-N
XLogP3.06
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-(difluoromethyl)-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile?
The IUPAC name of (5S)-5-[3-(difluoromethyl)-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile (CID 155566325) is (5S)-5-[3-(difluoromethyl)-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile.
What is the SMILES notation for (5S)-5-[3-(difluoromethyl)-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile?
The canonical SMILES for (5S)-5-[3-(difluoromethyl)-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile is CO[C@]1(c2ncccc2C(F)F)C=C(C#N)C(=O)C2(CC2)C1.
What is the InChIKey of (5S)-5-[3-(difluoromethyl)-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile?
The InChIKey is GTNVTONZQZYADB-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H14F2N2O2/c1-22-16(12-11(14(17)18)3-2-6-20-12)7-10(8-19)13(21)15(9-16)4-5-15/h2-3,6-7,14H,4-5,9H2,1H3/t16-/m1/s1.
What are the key properties of (5S)-5-[3-(difluoromethyl)-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile?
(5S)-5-[3-(difluoromethyl)-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile has a molecular weight of 304.30 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-(difluoromethyl)-2-pyridinyl]-5-methoxy-8-oxospiro[2.5]oct-6-ene-7-carbonitrile is sourced from PubChem (CID 155566325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).