2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide

C19H20F3N6O+ — CID 9291609

IUPAC2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILESC[C@H]1c2cccn2CC[NH+]1CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C19H19F3N6O/c1-13-16-3-2-6-26(16)7-8-27(13)10-18(29)25-15-9-14(19(20,21)22)4-5-17(15)28-12-23-11-24-28/h2-6,9,11-13H,7-8,10H2,1H3,(H,25,29)/p+1/t13-/m0/s1
InChIKeyLZKGLQDMRKNLDB-ZDUSSCGKSA-O
MW405.40 g/mol
LogP1.69
Rot. Bonds4

About 2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide

2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 9291609) has the molecular formula C19H20F3N6O+ and a molecular weight of 405.40 g/mol. Its IUPAC name is 2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
PubChem CID9291609
Molecular FormulaC19H20F3N6O+
Molecular Weight405.40 g/mol
Exact Mass405.16
IUPAC Name2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILESC[C@H]1c2cccn2CC[NH+]1CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1
InChIInChI=1S/C19H19F3N6O/c1-13-16-3-2-6-26(16)7-8-27(13)10-18(29)25-15-9-14(19(20,21)22)4-5-17(15)28-12-23-11-24-28/h2-6,9,11-13H,7-8,10H2,1H3,(H,25,29)/p+1/t13-/m0/s1
InChIKeyLZKGLQDMRKNLDB-ZDUSSCGKSA-O
XLogP1.69
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 8772270
2-(azocan-1-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8583671
2-[(3S)-3-methylpiperidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8903430
2-[4-(propan-2-ylamino)piperidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 56542806
N,N-dimethyl-4-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide
CID 37205591
2-(3,4-dihydro-2H-quinolin-1-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8686577
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8974522
2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 46802191
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8767549
2-[[(1S)-2-methyl-1-phenylpropyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 9132535
2-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide (CID 9291609) is 2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide is C[C@H]1c2cccn2CC[NH+]1CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1.
What is the InChIKey of 2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is LZKGLQDMRKNLDB-ZDUSSCGKSA-O. The full InChI is InChI=1S/C19H19F3N6O/c1-13-16-3-2-6-26(16)7-8-27(13)10-18(29)25-15-9-14(19(20,21)22)4-5-17(15)28-12-23-11-24-28/h2-6,9,11-13H,7-8,10H2,1H3,(H,25,29)/p+1/t13-/m0/s1.
What are the key properties of 2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 405.40 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 9291609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).