(3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid

C14H18F3N3O3S — CID 155845426

IUPAC(3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC[C@H]3NC(=O)CC[C@@H]32)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3OS.C2HF3O2/c1-8-13-9(7-17-8)6-15-5-4-10-11(15)2-3-12(16)14-10;3-2(4,5)1(6)7/h7,10-11H,2-6H2,1H3,(H,14,16);(H,6,7)/t10-,11+;/m1./s1
InChIKeyNOTWCPRZPDIPQP-DHXVBOOMSA-N
MW365.38 g/mol
LogP1.94
Rot. Bonds2

About (3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid

(3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155845426) has the molecular formula C14H18F3N3O3S and a molecular weight of 365.38 g/mol. Its IUPAC name is (3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
PubChem CID155845426
Molecular FormulaC14H18F3N3O3S
Molecular Weight365.38 g/mol
Exact Mass365.10
IUPAC Name(3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC[C@H]3NC(=O)CC[C@@H]32)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3OS.C2HF3O2/c1-8-13-9(7-17-8)6-15-5-4-10-11(15)2-3-12(16)14-10;3-2(4,5)1(6)7/h7,10-11H,2-6H2,1H3,(H,14,16);(H,6,7)/t10-,11+;/m1./s1
InChIKeyNOTWCPRZPDIPQP-DHXVBOOMSA-N
XLogP1.94
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aR,7aS)-1-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155831828
(3aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127023806
(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155843620
2-[(3aS,6aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)
CID 127023744
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155854931
(3aR,7aS)-1-(oxan-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155841420
4-[[(4S,4aS,7aS)-4-methoxy-1-(pyridin-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 171695712
4-[[(4R,4aS,7aS)-4-methoxy-1-(pyridin-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155832176
(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127023846
(3aS,6aR)-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 98778785
1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 43441678
7-(furan-2-ylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 155838244

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (CID 155845426) is (3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2CC[C@H]3NC(=O)CC[C@@H]32)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is NOTWCPRZPDIPQP-DHXVBOOMSA-N. The full InChI is InChI=1S/C12H17N3OS.C2HF3O2/c1-8-13-9(7-17-8)6-15-5-4-10-11(15)2-3-12(16)14-10;3-2(4,5)1(6)7/h7,10-11H,2-6H2,1H3,(H,14,16);(H,6,7)/t10-,11+;/m1./s1.
What are the key properties of (3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
(3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 365.38 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).