N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide

C21H13F6N5O — CID 155205059

IUPACN-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nccnc1-c1ccc(C#N)cn1
InChIInChI=1S/C21H13F6N5O/c1-11(17-18(30-5-4-29-17)16-3-2-12(9-28)10-31-16)32-19(33)13-6-14(20(22,23)24)8-15(7-13)21(25,26)27/h2-8,10-11H,1H3,(H,32,33)/t11-/m0/s1
InChIKeyVXWJGXLFEUPFPB-NSHDSACASA-N
MW465.36 g/mol
LogP4.94
Rot. Bonds4

About N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide

N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 155205059) has the molecular formula C21H13F6N5O and a molecular weight of 465.36 g/mol. Its IUPAC name is N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID155205059
Molecular FormulaC21H13F6N5O
Molecular Weight465.36 g/mol
Exact Mass465.10
IUPAC NameN-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nccnc1-c1ccc(C#N)cn1
InChIInChI=1S/C21H13F6N5O/c1-11(17-18(30-5-4-29-17)16-3-2-12(9-28)10-31-16)32-19(33)13-6-14(20(22,23)24)8-15(7-13)21(25,26)27/h2-8,10-11H,1H3,(H,32,33)/t11-/m0/s1
InChIKeyVXWJGXLFEUPFPB-NSHDSACASA-N
XLogP4.94
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[2-iodo-4-(trifluoromethyl)phenyl]urea
CID 171409333
N-[1-[3-(5-cyanopyrazin-2-yl)pyrazin-2-yl]ethyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 166162276
N-[1-[3-(5-chloro-2-pyridinyl)pyrazin-2-yl]ethyl]-3-(1-cyanocyclopropyl)-5-(trifluoromethyl)benzamide
CID 155167233
N-[1-[3-(5-bromo-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[cyclopropyl(difluoro)methyl]-5-(trifluoromethyl)benzamide
CID 155167125
3-chloro-N-[(1R)-1-(3-pyridin-2-ylpyrazin-2-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 175763170
N-[1-[3-(5-bromopyrimidin-2-yl)pyrazin-2-yl]ethyl]-3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzamide
CID 164779152
3-(1-cyanocyclopropyl)-N-[1-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 164792439
N-[1-[3-(5-chloropyrazin-2-yl)pyrazin-2-yl]ethyl]-3-iodo-5-(trifluoromethyl)benzamide
CID 167224206
3-chloro-N-[1-[3-(6-methoxypyridazin-3-yl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 171813894
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yloxy-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 164936024
6-[3-[1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile
CID 163298613
N-[1-[2-(5-cyano-2-pyridinyl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 162502491

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (CID 155205059) is N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is C[C@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nccnc1-c1ccc(C#N)cn1.
What is the InChIKey of N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is VXWJGXLFEUPFPB-NSHDSACASA-N. The full InChI is InChI=1S/C21H13F6N5O/c1-11(17-18(30-5-4-29-17)16-3-2-12(9-28)10-31-16)32-19(33)13-6-14(20(22,23)24)8-15(7-13)21(25,26)27/h2-8,10-11H,1H3,(H,32,33)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 465.36 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 155205059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).