(3aS,7aS)-1-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid

C18H22F3N3O5S — CID 155825960

IUPAC(3aS,7aS)-1-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC[C@H]2[C@H](CCN2S(=O)(=O)C2CC2)N1Cc1cccnc1
InChIInChI=1S/C16H21N3O3S.C2HF3O2/c20-16-6-5-15-14(18(16)11-12-2-1-8-17-10-12)7-9-19(15)23(21,22)13-3-4-13;3-2(4,5)1(6)7/h1-2,8,10,13-15H,3-7,9,11H2;(H,6,7)/t14-,15-;/m0./s1
InChIKeyPNQGMKKFSDPVBI-YYLIZZNMSA-N
MW449.45 g/mol
LogP1.77
Rot. Bonds4

About (3aS,7aS)-1-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid

(3aS,7aS)-1-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155825960) has the molecular formula C18H22F3N3O5S and a molecular weight of 449.45 g/mol. Its IUPAC name is (3aS,7aS)-1-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,7aS)-1-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
PubChem CID155825960
Molecular FormulaC18H22F3N3O5S
Molecular Weight449.45 g/mol
Exact Mass449.12
IUPAC Name(3aS,7aS)-1-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC[C@H]2[C@H](CCN2S(=O)(=O)C2CC2)N1Cc1cccnc1
InChIInChI=1S/C16H21N3O3S.C2HF3O2/c20-16-6-5-15-14(18(16)11-12-2-1-8-17-10-12)7-9-19(15)23(21,22)13-3-4-13;3-2(4,5)1(6)7/h1-2,8,10,13-15H,3-7,9,11H2;(H,6,7)/t14-,15-;/m0./s1
InChIKeyPNQGMKKFSDPVBI-YYLIZZNMSA-N
XLogP1.77
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,7aS)-1-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,7aS)-1-(oxolane-2-carbonyl)-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127022065
(3aS,6aR)-4-methylsulfonyl-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171672483
(3aR,7aR)-4-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155835107
(3aR,7aR)-1-(oxane-4-carbonyl)-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124813186
8-cyclopropylsulfonyl-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
CID 155853425
cyclopentyl (3aS,6aS)-5-oxo-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate;2,2,2-trifluoroacetic acid
CID 155864754
(4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
CID 171693170
8-cyclopropylsulfonyl-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171692911
(3aR,6aR)-2-cyclopropylsulfonyl-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022570
(3aR,6aS)-1-(3-methylfuran-2-carbonyl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155856201
(3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124802418
(3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124792433

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,7aS)-1-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (CID 155825960) is (3aS,7aS)-1-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,7aS)-1-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,7aS)-1-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CC[C@H]2[C@H](CCN2S(=O)(=O)C2CC2)N1Cc1cccnc1.
What is the InChIKey of (3aS,7aS)-1-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is PNQGMKKFSDPVBI-YYLIZZNMSA-N. The full InChI is InChI=1S/C16H21N3O3S.C2HF3O2/c20-16-6-5-15-14(18(16)11-12-2-1-8-17-10-12)7-9-19(15)23(21,22)13-3-4-13;3-2(4,5)1(6)7/h1-2,8,10,13-15H,3-7,9,11H2;(H,6,7)/t14-,15-;/m0./s1.
What are the key properties of (3aS,7aS)-1-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
(3aS,7aS)-1-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 449.45 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-1-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).