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

C19H26F3N7O2 — CID 127022561

IUPAC(2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCC(C)N1[C@H](Cn2cncn2)C[C@@H]2CN(c3ncccn3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N7.C2HF3O2/c1-13(2)24-15(10-23-12-18-11-21-23)8-14-9-22(7-4-16(14)24)17-19-5-3-6-20-17;3-2(4,5)1(6)7/h3,5-6,11-16H,4,7-10H2,1-2H3;(H,6,7)/t14-,15+,16+;/m1./s1
InChIKeyRIVIBMRVDGYAMX-BZSDZJHCSA-N
MW441.46 g/mol
LogP2.08
Rot. Bonds4

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

(2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 127022561) has the molecular formula C19H26F3N7O2 and a molecular weight of 441.46 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID127022561
Molecular FormulaC19H26F3N7O2
Molecular Weight441.46 g/mol
Exact Mass441.21
IUPAC Name(2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCC(C)N1[C@H](Cn2cncn2)C[C@@H]2CN(c3ncccn3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N7.C2HF3O2/c1-13(2)24-15(10-23-12-18-11-21-23)8-14-9-22(7-4-16(14)24)17-19-5-3-6-20-17;3-2(4,5)1(6)7/h3,5-6,11-16H,4,7-10H2,1-2H3;(H,6,7)/t14-,15+,16+;/m1./s1
InChIKeyRIVIBMRVDGYAMX-BZSDZJHCSA-N
XLogP2.08
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-[(2S,3aR,7aS)-5-pyrimidin-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
CID 97386843
(2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 97460154
1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-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
CID 97460163
1-Ethyl-9-pyrimidin-2-yl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742700
8-[(3-Methylimidazol-4-yl)methyl]-1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742729
8-[(1-Methylimidazol-2-yl)methyl]-1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742739
6,6-Difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745915
7-(cyclohexylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 118746682
1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid)
CID 127022340
1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid)
CID 127022341
1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-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 127023469
1-[(2S)-5-(5-fluoropyrimidin-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
CID 134689404

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;2,2,2-trifluoroacetic acid (CID 127022561) is (2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;2,2,2-trifluoroacetic acid is CC(C)N1[C@H](Cn2cncn2)C[C@@H]2CN(c3ncccn3)CC[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is RIVIBMRVDGYAMX-BZSDZJHCSA-N. The full InChI is InChI=1S/C17H25N7.C2HF3O2/c1-13(2)24-15(10-23-12-18-11-21-23)8-14-9-22(7-4-16(14)24)17-19-5-3-6-20-17;3-2(4,5)1(6)7/h3,5-6,11-16H,4,7-10H2,1-2H3;(H,6,7)/t14-,15+,16+;/m1./s1.
What are the key properties of (2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
(2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 441.46 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).