[(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]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid

C20H23F4N5O3 — CID 155853718

IUPAC[(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]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)c3ccc(F)cc3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22FN5O.C2HF3O2/c1-22-16(10-24-12-20-11-21-24)8-14-9-23(7-6-17(14)22)18(25)13-2-4-15(19)5-3-13;3-2(4,5)1(6)7/h2-5,11-12,14,16-17H,6-10H2,1H3;(H,6,7)/t14-,16+,17+;/m1./s1
InChIKeyAGVWVKSSGHKXMQ-YPYJQMNVSA-N
MW457.43 g/mol
LogP2.29
Rot. Bonds3

About [(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]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid

[(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]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155853718) has the molecular formula C20H23F4N5O3 and a molecular weight of 457.43 g/mol. Its IUPAC name is [(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]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(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]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155853718
Molecular FormulaC20H23F4N5O3
Molecular Weight457.43 g/mol
Exact Mass457.17
IUPAC Name[(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]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)c3ccc(F)cc3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22FN5O.C2HF3O2/c1-22-16(10-24-12-20-11-21-24)8-14-9-23(7-6-17(14)22)18(25)13-2-4-15(19)5-3-13;3-2(4,5)1(6)7/h2-5,11-12,14,16-17H,6-10H2,1H3;(H,6,7)/t14-,16+,17+;/m1./s1
InChIKeyAGVWVKSSGHKXMQ-YPYJQMNVSA-N
XLogP2.29
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(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]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid (CID 155853718) is [(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]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(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]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(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]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid is CN1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)c3ccc(F)cc3)CC[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of [(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]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is AGVWVKSSGHKXMQ-YPYJQMNVSA-N. The full InChI is InChI=1S/C18H22FN5O.C2HF3O2/c1-22-16(10-24-12-20-11-21-24)8-14-9-23(7-6-17(14)22)18(25)13-2-4-15(19)5-3-13;3-2(4,5)1(6)7/h2-5,11-12,14,16-17H,6-10H2,1H3;(H,6,7)/t14-,16+,17+;/m1./s1.
What are the key properties of [(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]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
[(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]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 457.43 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).