3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide

C21H18F4N4O2 — CID 59539656

IUPAC3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
SMILESCc1cnc([C@@H](C)NC(=O)c2cc(-c3ccc(F)cn3)cc(C(O)C(F)(F)F)c2)cn1
InChIInChI=1S/C21H18F4N4O2/c1-11-8-27-18(10-26-11)12(2)29-20(31)15-6-13(17-4-3-16(22)9-28-17)5-14(7-15)19(30)21(23,24)25/h3-10,12,19,30H,1-2H3,(H,29,31)/t12-,19?/m1/s1
InChIKeyLNTSZHLOHLIMKO-ISGGMURCSA-N
MW434.39 g/mol
LogP4.07
Rot. Bonds5

About 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide

3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide (PubChem CID 59539656) has the molecular formula C21H18F4N4O2 and a molecular weight of 434.39 g/mol. Its IUPAC name is 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide.

Molecular Properties

Compound Name3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
PubChem CID59539656
Molecular FormulaC21H18F4N4O2
Molecular Weight434.39 g/mol
Exact Mass434.14
IUPAC Name3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
SMILESCc1cnc([C@@H](C)NC(=O)c2cc(-c3ccc(F)cn3)cc(C(O)C(F)(F)F)c2)cn1
InChIInChI=1S/C21H18F4N4O2/c1-11-8-27-18(10-26-11)12(2)29-20(31)15-6-13(17-4-3-16(22)9-28-17)5-14(7-15)19(30)21(23,24)25/h3-10,12,19,30H,1-2H3,(H,29,31)/t12-,19?/m1/s1
InChIKeyLNTSZHLOHLIMKO-ISGGMURCSA-N
XLogP4.07
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The IUPAC name of 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide (CID 59539656) is 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide.
What is the SMILES notation for 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The canonical SMILES for 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide is Cc1cnc([C@@H](C)NC(=O)c2cc(-c3ccc(F)cn3)cc(C(O)C(F)(F)F)c2)cn1.
What is the InChIKey of 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The InChIKey is LNTSZHLOHLIMKO-ISGGMURCSA-N. The full InChI is InChI=1S/C21H18F4N4O2/c1-11-8-27-18(10-26-11)12(2)29-20(31)15-6-13(17-4-3-16(22)9-28-17)5-14(7-15)19(30)21(23,24)25/h3-10,12,19,30H,1-2H3,(H,29,31)/t12-,19?/m1/s1.
What are the key properties of 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide has a molecular weight of 434.39 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(5-methylpyrazin-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide is sourced from PubChem (CID 59539656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).