2-[2,3,5-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide

C18H18F3N7O3 — CID 175447812

IUPAC2-[2,3,5-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1ccnc(N2CC(F)C(C(=O)N3OCC[C@H]3c3cnccn3)C(F)C2F)n1
InChIInChI=1S/C18H18F3N7O3/c19-9-8-27(18-25-3-1-10(26-18)16(22)29)15(21)14(20)13(9)17(30)28-12(2-6-31-28)11-7-23-4-5-24-11/h1,3-5,7,9,12-15H,2,6,8H2,(H2,22,29)/t9?,12-,13?,14?,15?/m0/s1
InChIKeyJLIMPPPBJCIZIA-NEWJMYOQSA-N
MW437.38 g/mol
LogP0.68
Rot. Bonds4

About 2-[2,3,5-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide

2-[2,3,5-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 175447812) has the molecular formula C18H18F3N7O3 and a molecular weight of 437.38 g/mol. Its IUPAC name is 2-[2,3,5-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[2,3,5-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
PubChem CID175447812
Molecular FormulaC18H18F3N7O3
Molecular Weight437.38 g/mol
Exact Mass437.14
IUPAC Name2-[2,3,5-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1ccnc(N2CC(F)C(C(=O)N3OCC[C@H]3c3cnccn3)C(F)C2F)n1
InChIInChI=1S/C18H18F3N7O3/c19-9-8-27(18-25-3-1-10(26-18)16(22)29)15(21)14(20)13(9)17(30)28-12(2-6-31-28)11-7-23-4-5-24-11/h1,3-5,7,9,12-15H,2,6,8H2,(H2,22,29)/t9?,12-,13?,14?,15?/m0/s1
InChIKeyJLIMPPPBJCIZIA-NEWJMYOQSA-N
XLogP0.68
TPSA127.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 50.68
H-Bond Donors ≤ 51
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-[2,3,5-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-[2,3,5-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide (CID 175447812) is 2-[2,3,5-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[2,3,5-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[2,3,5-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide is NC(=O)c1ccnc(N2CC(F)C(C(=O)N3OCC[C@H]3c3cnccn3)C(F)C2F)n1.
What is the InChIKey of 2-[2,3,5-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is JLIMPPPBJCIZIA-NEWJMYOQSA-N. The full InChI is InChI=1S/C18H18F3N7O3/c19-9-8-27(18-25-3-1-10(26-18)16(22)29)15(21)14(20)13(9)17(30)28-12(2-6-31-28)11-7-23-4-5-24-11/h1,3-5,7,9,12-15H,2,6,8H2,(H2,22,29)/t9?,12-,13?,14?,15?/m0/s1.
What are the key properties of 2-[2,3,5-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide?
2-[2,3,5-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 437.38 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,5-trifluoro-4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 175447812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).