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

C19H24F3N7O3 — CID 155831112

IUPAC1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(c3ncc(C)cn3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N7O.C2HF3O2/c1-12-6-19-17(20-7-12)22-4-3-16-14(8-22)5-15(24(16)13(2)25)9-23-11-18-10-21-23;3-2(4,5)1(6)7/h6-7,10-11,14-16H,3-5,8-9H2,1-2H3;(H,6,7)/t14-,15+,16+;/m1./s1
InChIKeyNZHNTFNMZKXPAX-BZSDZJHCSA-N
MW455.44 g/mol
LogP1.53
Rot. Bonds3

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

1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155831112) has the molecular formula C19H24F3N7O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155831112
Molecular FormulaC19H24F3N7O3
Molecular Weight455.44 g/mol
Exact Mass455.19
IUPAC Name1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(c3ncc(C)cn3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N7O.C2HF3O2/c1-12-6-19-17(20-7-12)22-4-3-16-14(8-22)5-15(24(16)13(2)25)9-23-11-18-10-21-23;3-2(4,5)1(6)7/h6-7,10-11,14-16H,3-5,8-9H2,1-2H3;(H,6,7)/t14-,15+,16+;/m1./s1
InChIKeyNZHNTFNMZKXPAX-BZSDZJHCSA-N
XLogP1.53
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155831112) is 1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(c3ncc(C)cn3)CC[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is NZHNTFNMZKXPAX-BZSDZJHCSA-N. The full InChI is InChI=1S/C17H23N7O.C2HF3O2/c1-12-6-19-17(20-7-12)22-4-3-16-14(8-22)5-15(24(16)13(2)25)9-23-11-18-10-21-23;3-2(4,5)1(6)7/h6-7,10-11,14-16H,3-5,8-9H2,1-2H3;(H,6,7)/t14-,15+,16+;/m1./s1.
What are the key properties of 1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 455.44 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).