6-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]-5-fluoropyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

C22H20F4N6O6 — CID 175931809

IUPAC6-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]-5-fluoropyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESN#Cc1cncc([C@@H]2CCON2C(=O)C2CCN(c3ncnc(C(=O)O)c3F)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19FN6O4.C2HF3O2/c21-16-17(20(29)30)24-11-25-18(16)26-4-1-13(2-5-26)19(28)27-15(3-6-31-27)14-7-12(8-22)9-23-10-14;3-2(4,5)1(6)7/h7,9-11,13,15H,1-6H2,(H,29,30);(H,6,7)/t15-;/m0./s1
InChIKeyLNLZJGXAHJESHK-RSAXXLAASA-N
MW540.43 g/mol
LogP2.34
Rot. Bonds4

About 6-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]-5-fluoropyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

6-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]-5-fluoropyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 175931809) has the molecular formula C22H20F4N6O6 and a molecular weight of 540.43 g/mol. Its IUPAC name is 6-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]-5-fluoropyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]-5-fluoropyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID175931809
Molecular FormulaC22H20F4N6O6
Molecular Weight540.43 g/mol
Exact Mass540.14
IUPAC Name6-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]-5-fluoropyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESN#Cc1cncc([C@@H]2CCON2C(=O)C2CCN(c3ncnc(C(=O)O)c3F)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19FN6O4.C2HF3O2/c21-16-17(20(29)30)24-11-25-18(16)26-4-1-13(2-5-26)19(28)27-15(3-6-31-27)14-7-12(8-22)9-23-10-14;3-2(4,5)1(6)7/h7,9-11,13,15H,1-6H2,(H,29,30);(H,6,7)/t15-;/m0./s1
InChIKeyLNLZJGXAHJESHK-RSAXXLAASA-N
XLogP2.34
TPSA169.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.43
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]-5-fluoropyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]-5-fluoropyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]-5-fluoropyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 175931809) is 6-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]-5-fluoropyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]-5-fluoropyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]-5-fluoropyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is N#Cc1cncc([C@@H]2CCON2C(=O)C2CCN(c3ncnc(C(=O)O)c3F)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]-5-fluoropyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LNLZJGXAHJESHK-RSAXXLAASA-N. The full InChI is InChI=1S/C20H19FN6O4.C2HF3O2/c21-16-17(20(29)30)24-11-25-18(16)26-4-1-13(2-5-26)19(28)27-15(3-6-31-27)14-7-12(8-22)9-23-10-14;3-2(4,5)1(6)7/h7,9-11,13,15H,1-6H2,(H,29,30);(H,6,7)/t15-;/m0./s1.
What are the key properties of 6-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]-5-fluoropyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
6-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]-5-fluoropyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 540.43 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3S)-3-(5-cyano-3-pyridinyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]-5-fluoropyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175931809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).