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

C17H22F3N3O3S — CID 155854656

IUPAC(3aR,7aR)-4-(cyclopropylmethyl)-1-(1,3-thiazol-2-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](CCN2Cc2nccs2)N1CC1CC1
InChIInChI=1S/C15H21N3OS.C2HF3O2/c19-15-4-3-12-13(18(15)9-11-1-2-11)5-7-17(12)10-14-16-6-8-20-14;3-2(4,5)1(6)7/h6,8,11-13H,1-5,7,9-10H2;(H,6,7)/t12-,13-;/m1./s1
InChIKeyFBIBFJFVOIGQTH-OJERSXHUSA-N
MW405.44 g/mol
LogP2.75
Rot. Bonds4

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

(3aR,7aR)-4-(cyclopropylmethyl)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155854656) has the molecular formula C17H22F3N3O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is (3aR,7aR)-4-(cyclopropylmethyl)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,7aR)-4-(cyclopropylmethyl)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
PubChem CID155854656
Molecular FormulaC17H22F3N3O3S
Molecular Weight405.44 g/mol
Exact Mass405.13
IUPAC Name(3aR,7aR)-4-(cyclopropylmethyl)-1-(1,3-thiazol-2-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](CCN2Cc2nccs2)N1CC1CC1
InChIInChI=1S/C15H21N3OS.C2HF3O2/c19-15-4-3-12-13(18(15)9-11-1-2-11)5-7-17(12)10-14-16-6-8-20-14;3-2(4,5)1(6)7/h6,8,11-13H,1-5,7,9-10H2;(H,6,7)/t12-,13-;/m1./s1
InChIKeyFBIBFJFVOIGQTH-OJERSXHUSA-N
XLogP2.75
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-Ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118745115
1-Methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118745117
1-(Cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118746772
(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 127023659
(5S,10S)-10-ethyl-1-methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 127023807
(3aR,7aS)-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155824611
2-[(3aR,7aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155829236
(5S,10S)-10-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155833245
2-(Cyclopropylmethyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155833533
1-pyrrolidin-1-yl-2-[(1R,5S)-3-(1,3-thiazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155836833
N-propan-2-yl-2-[(1S,5R)-3-(1,3-thiazol-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155841106
pyrrolidin-1-yl-[(3S)-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 155850768

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-4-(cyclopropylmethyl)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,7aR)-4-(cyclopropylmethyl)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (CID 155854656) is (3aR,7aR)-4-(cyclopropylmethyl)-1-(1,3-thiazol-2-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 (3aR,7aR)-4-(cyclopropylmethyl)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,7aR)-4-(cyclopropylmethyl)-1-(1,3-thiazol-2-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](CCN2Cc2nccs2)N1CC1CC1.
What is the InChIKey of (3aR,7aR)-4-(cyclopropylmethyl)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is FBIBFJFVOIGQTH-OJERSXHUSA-N. The full InChI is InChI=1S/C15H21N3OS.C2HF3O2/c19-15-4-3-12-13(18(15)9-11-1-2-11)5-7-17(12)10-14-16-6-8-20-14;3-2(4,5)1(6)7/h6,8,11-13H,1-5,7,9-10H2;(H,6,7)/t12-,13-;/m1./s1.
What are the key properties of (3aR,7aR)-4-(cyclopropylmethyl)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
(3aR,7aR)-4-(cyclopropylmethyl)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 405.44 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-4-(cyclopropylmethyl)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).