1-[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid

C21H26F3N5O3 — CID 155852391

IUPAC1-[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
SMILESCN1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)Cc3ccccc3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O.C2HF3O2/c1-22-17(12-24-14-20-13-21-24)10-16-11-23(8-7-18(16)22)19(25)9-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,13-14,16-18H,7-12H2,1H3;(H,6,7)/t16-,17+,18+;/m1./s1
InChIKeyYOJBAHMNFQOTNS-PWGAQZMISA-N
MW453.47 g/mol
LogP2.08
Rot. Bonds4

About 1-[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid

1-[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155852391) has the molecular formula C21H26F3N5O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
PubChem CID155852391
Molecular FormulaC21H26F3N5O3
Molecular Weight453.47 g/mol
Exact Mass453.20
IUPAC Name1-[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
SMILESCN1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)Cc3ccccc3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O.C2HF3O2/c1-22-17(12-24-14-20-13-21-24)10-16-11-23(8-7-18(16)22)19(25)9-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,13-14,16-18H,7-12H2,1H3;(H,6,7)/t16-,17+,18+;/m1./s1
InChIKeyYOJBAHMNFQOTNS-PWGAQZMISA-N
XLogP2.08
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid (CID 155852391) is 1-[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid is CN1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)Cc3ccccc3)CC[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is YOJBAHMNFQOTNS-PWGAQZMISA-N. The full InChI is InChI=1S/C19H25N5O.C2HF3O2/c1-22-17(12-24-14-20-13-21-24)10-16-11-23(8-7-18(16)22)19(25)9-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,13-14,16-18H,7-12H2,1H3;(H,6,7)/t16-,17+,18+;/m1./s1.
What are the key properties of 1-[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
1-[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 453.47 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,7aS)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).