N-[(1S)-2-deuterio-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-(3-methylpyrazin-2-yl)phenyl]acetamide

C22H21F3N4O2 — CID 51035978

IUPACN-[(1S)-2-deuterio-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-(3-methylpyrazin-2-yl)phenyl]acetamide
SMILES[2H]C[C@H](NC(=O)Cc1ccc(-c2nccnc2C)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C22H21F3N4O2/c1-14(19-8-7-18(12-28-19)31-13-22(23,24)25)29-20(30)11-16-3-5-17(6-4-16)21-15(2)26-9-10-27-21/h3-10,12,14H,11,13H2,1-2H3,(H,29,30)/t14-/m0/s1/i1D
InChIKeyOURCOVUGQRXRTE-VVKGUEAQSA-N
MW431.44 g/mol
LogP4.21
Rot. Bonds8

About N-[(1S)-2-deuterio-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-(3-methylpyrazin-2-yl)phenyl]acetamide

N-[(1S)-2-deuterio-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-(3-methylpyrazin-2-yl)phenyl]acetamide (PubChem CID 51035978) has the molecular formula C22H21F3N4O2 and a molecular weight of 431.44 g/mol. Its IUPAC name is N-[(1S)-2-deuterio-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-(3-methylpyrazin-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-2-deuterio-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-(3-methylpyrazin-2-yl)phenyl]acetamide
PubChem CID51035978
Molecular FormulaC22H21F3N4O2
Molecular Weight431.44 g/mol
Exact Mass431.17
IUPAC NameN-[(1S)-2-deuterio-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-(3-methylpyrazin-2-yl)phenyl]acetamide
SMILES[2H]C[C@H](NC(=O)Cc1ccc(-c2nccnc2C)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C22H21F3N4O2/c1-14(19-8-7-18(12-28-19)31-13-22(23,24)25)29-20(30)11-16-3-5-17(6-4-16)21-15(2)26-9-10-27-21/h3-10,12,14H,11,13H2,1-2H3,(H,29,30)/t14-/m0/s1/i1D
InChIKeyOURCOVUGQRXRTE-VVKGUEAQSA-N
XLogP4.21
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-deuterio-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-(3-methylpyrazin-2-yl)phenyl]acetamide?
The IUPAC name of N-[(1S)-2-deuterio-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-(3-methylpyrazin-2-yl)phenyl]acetamide (CID 51035978) is N-[(1S)-2-deuterio-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-(3-methylpyrazin-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[(1S)-2-deuterio-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-(3-methylpyrazin-2-yl)phenyl]acetamide?
The canonical SMILES for N-[(1S)-2-deuterio-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-(3-methylpyrazin-2-yl)phenyl]acetamide is [2H]C[C@H](NC(=O)Cc1ccc(-c2nccnc2C)cc1)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of N-[(1S)-2-deuterio-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-(3-methylpyrazin-2-yl)phenyl]acetamide?
The InChIKey is OURCOVUGQRXRTE-VVKGUEAQSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-14(19-8-7-18(12-28-19)31-13-22(23,24)25)29-20(30)11-16-3-5-17(6-4-16)21-15(2)26-9-10-27-21/h3-10,12,14H,11,13H2,1-2H3,(H,29,30)/t14-/m0/s1/i1D.
What are the key properties of N-[(1S)-2-deuterio-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-(3-methylpyrazin-2-yl)phenyl]acetamide?
N-[(1S)-2-deuterio-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-(3-methylpyrazin-2-yl)phenyl]acetamide has a molecular weight of 431.44 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-deuterio-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-(3-methylpyrazin-2-yl)phenyl]acetamide is sourced from PubChem (CID 51035978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).