2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]-2,3,5-trifluoropiperidin-1-yl]pyrimidine-4-carbonitrile

C20H16F3N7O2 — CID 175447817

IUPAC2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]-2,3,5-trifluoropiperidin-1-yl]pyrimidine-4-carbonitrile
SMILESN#Cc1cncc([C@@H]2CCON2C(=O)C2C(F)CN(c3nccc(C#N)n3)C(F)C2F)c1
InChIInChI=1S/C20H16F3N7O2/c21-14-10-29(20-27-3-1-13(7-25)28-20)18(23)17(22)16(14)19(31)30-15(2-4-32-30)12-5-11(6-24)8-26-9-12/h1,3,5,8-9,14-18H,2,4,10H2/t14?,15-,16?,17?,18?/m0/s1
InChIKeySESHKLRRMORFPO-MVHQMTIDSA-N
MW443.39 g/mol
LogP1.93
Rot. Bonds3

About 2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]-2,3,5-trifluoropiperidin-1-yl]pyrimidine-4-carbonitrile

2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]-2,3,5-trifluoropiperidin-1-yl]pyrimidine-4-carbonitrile (PubChem CID 175447817) has the molecular formula C20H16F3N7O2 and a molecular weight of 443.39 g/mol. Its IUPAC name is 2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]-2,3,5-trifluoropiperidin-1-yl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]-2,3,5-trifluoropiperidin-1-yl]pyrimidine-4-carbonitrile
PubChem CID175447817
Molecular FormulaC20H16F3N7O2
Molecular Weight443.39 g/mol
Exact Mass443.13
IUPAC Name2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]-2,3,5-trifluoropiperidin-1-yl]pyrimidine-4-carbonitrile
SMILESN#Cc1cncc([C@@H]2CCON2C(=O)C2C(F)CN(c3nccc(C#N)n3)C(F)C2F)c1
InChIInChI=1S/C20H16F3N7O2/c21-14-10-29(20-27-3-1-13(7-25)28-20)18(23)17(22)16(14)19(31)30-15(2-4-32-30)12-5-11(6-24)8-26-9-12/h1,3,5,8-9,14-18H,2,4,10H2/t14?,15-,16?,17?,18?/m0/s1
InChIKeySESHKLRRMORFPO-MVHQMTIDSA-N
XLogP1.93
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]-2,3,5-trifluoropiperidin-1-yl]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]-2,3,5-trifluoropiperidin-1-yl]pyrimidine-4-carbonitrile (CID 175447817) is 2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]-2,3,5-trifluoropiperidin-1-yl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]-2,3,5-trifluoropiperidin-1-yl]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]-2,3,5-trifluoropiperidin-1-yl]pyrimidine-4-carbonitrile is N#Cc1cncc([C@@H]2CCON2C(=O)C2C(F)CN(c3nccc(C#N)n3)C(F)C2F)c1.
What is the InChIKey of 2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]-2,3,5-trifluoropiperidin-1-yl]pyrimidine-4-carbonitrile?
The InChIKey is SESHKLRRMORFPO-MVHQMTIDSA-N. The full InChI is InChI=1S/C20H16F3N7O2/c21-14-10-29(20-27-3-1-13(7-25)28-20)18(23)17(22)16(14)19(31)30-15(2-4-32-30)12-5-11(6-24)8-26-9-12/h1,3,5,8-9,14-18H,2,4,10H2/t14?,15-,16?,17?,18?/m0/s1.
What are the key properties of 2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]-2,3,5-trifluoropiperidin-1-yl]pyrimidine-4-carbonitrile?
2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]-2,3,5-trifluoropiperidin-1-yl]pyrimidine-4-carbonitrile has a molecular weight of 443.39 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]-2,3,5-trifluoropiperidin-1-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 175447817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).