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

C19H23F3N4O3S2 — CID 155833057

IUPAC(3aS,7aR)-1,4-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC[C@H]3[C@H]2CCC(=O)N3Cc2csc(C)n2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4OS2.C2HF3O2/c1-11-18-13(9-23-11)7-20-6-5-16-15(20)3-4-17(22)21(16)8-14-10-24-12(2)19-14;3-2(4,5)1(6)7/h9-10,15-16H,3-8H2,1-2H3;(H,6,7)/t15-,16+;/m1./s1
InChIKeyQNGDWRRELWHMTR-RCPFAERMSA-N
MW476.55 g/mol
LogP3.62
Rot. Bonds4

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

(3aS,7aR)-1,4-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155833057) has the molecular formula C19H23F3N4O3S2 and a molecular weight of 476.55 g/mol. Its IUPAC name is (3aS,7aR)-1,4-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,7aR)-1,4-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
PubChem CID155833057
Molecular FormulaC19H23F3N4O3S2
Molecular Weight476.55 g/mol
Exact Mass476.12
IUPAC Name(3aS,7aR)-1,4-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC[C@H]3[C@H]2CCC(=O)N3Cc2csc(C)n2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4OS2.C2HF3O2/c1-11-18-13(9-23-11)7-20-6-5-16-15(20)3-4-17(22)21(16)8-14-10-24-12(2)19-14;3-2(4,5)1(6)7/h9-10,15-16H,3-8H2,1-2H3;(H,6,7)/t15-,16+;/m1./s1
InChIKeyQNGDWRRELWHMTR-RCPFAERMSA-N
XLogP3.62
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,7aR)-1,4-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-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

(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxan-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127023673
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolan-3-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127024023
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-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 155824690
(3aR,7aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155824958
(3aR,7aR)-1-(cyclopentylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155825343
(3aS,7aS)-1-(2-methoxyethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155825985
(3aS,7aR)-4-(2-methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155829466
(3aR,7aR)-4-(2-methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155836352
N,N-dimethyl-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155839255
(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
2,7-Bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155847202
4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155853386

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-1,4-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,7aR)-1,4-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (CID 155833057) is (3aS,7aR)-1,4-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-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,7aR)-1,4-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,7aR)-1,4-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2CC[C@H]3[C@H]2CCC(=O)N3Cc2csc(C)n2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,7aR)-1,4-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is QNGDWRRELWHMTR-RCPFAERMSA-N. The full InChI is InChI=1S/C17H22N4OS2.C2HF3O2/c1-11-18-13(9-23-11)7-20-6-5-16-15(20)3-4-17(22)21(16)8-14-10-24-12(2)19-14;3-2(4,5)1(6)7/h9-10,15-16H,3-8H2,1-2H3;(H,6,7)/t15-,16+;/m1./s1.
What are the key properties of (3aS,7aR)-1,4-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
(3aS,7aR)-1,4-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 476.55 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-1,4-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).