6-cyclopropylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid

C19H25F3N2O4S — CID 155844837

IUPAC6-cyclopropylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(c3ccccc3)CCN(S(=O)(=O)C3CC3)CC12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O2S.C2HF3O2/c1-18-11-9-17(14-5-3-2-4-6-14)10-12-19(13-16(17)18)22(20,21)15-7-8-15;3-2(4,5)1(6)7/h2-6,15-16H,7-13H2,1H3;(H,6,7)
InChIKeyYEKIWAIIKHEPJT-UHFFFAOYSA-N
MW434.48 g/mol
LogP2.46
Rot. Bonds3

About 6-cyclopropylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid

6-cyclopropylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155844837) has the molecular formula C19H25F3N2O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is 6-cyclopropylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-cyclopropylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155844837
Molecular FormulaC19H25F3N2O4S
Molecular Weight434.48 g/mol
Exact Mass434.15
IUPAC Name6-cyclopropylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(c3ccccc3)CCN(S(=O)(=O)C3CC3)CC12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O2S.C2HF3O2/c1-18-11-9-17(14-5-3-2-4-6-14)10-12-19(13-16(17)18)22(20,21)15-7-8-15;3-2(4,5)1(6)7/h2-6,15-16H,7-13H2,1H3;(H,6,7)
InChIKeyYEKIWAIIKHEPJT-UHFFFAOYSA-N
XLogP2.46
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 155853363
1-methyl-3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155848227
(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155833317
1-[(3aR,7aS)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone
CID 124522375
1-[(3aR,7aR)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone
CID 98779316
2-[(3aS,7aS)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanol
CID 98779323
1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)propan-1-one;2,2,2-trifluoroacetic acid
CID 155844981
1-cyclopropylsulfonyl-4-phenylazepan-4-ol
CID 58282889
[(3aR,7aR)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]-(furan-3-yl)methanone
CID 97381103
8-cyclopropylsulfonyl-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171692911
8-cyclopropylsulfonyl-4-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171692801
8-cyclopropylsulfonyl-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
CID 155853425

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-cyclopropylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid (CID 155844837) is 6-cyclopropylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-cyclopropylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-cyclopropylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid is CN1CCC2(c3ccccc3)CCN(S(=O)(=O)C3CC3)CC12.O=C(O)C(F)(F)F.
What is the InChIKey of 6-cyclopropylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is YEKIWAIIKHEPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S.C2HF3O2/c1-18-11-9-17(14-5-3-2-4-6-14)10-12-19(13-16(17)18)22(20,21)15-7-8-15;3-2(4,5)1(6)7/h2-6,15-16H,7-13H2,1H3;(H,6,7).
What are the key properties of 6-cyclopropylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid?
6-cyclopropylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 434.48 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).