(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

C18H21F3N4O3S2 — CID 155824690

IUPAC(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
SMILESCc1nc(CN2C(=O)CC[C@@H]3[C@H]2CCN3Cc2nccs2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4OS2.C2HF3O2/c1-11-18-12(10-23-11)8-20-14-4-6-19(9-15-17-5-7-22-15)13(14)2-3-16(20)21;3-2(4,5)1(6)7/h5,7,10,13-14H,2-4,6,8-9H2,1H3;(H,6,7)/t13-,14-;/m1./s1
InChIKeySAAKCPIJVQWLLF-DTPOWOMPSA-N
MW462.52 g/mol
LogP3.31
Rot. Bonds4

About (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

(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 (PubChem CID 155824690) has the molecular formula C18H21F3N4O3S2 and a molecular weight of 462.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155824690
Molecular FormulaC18H21F3N4O3S2
Molecular Weight462.52 g/mol
Exact Mass462.10
IUPAC Name(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
SMILESCc1nc(CN2C(=O)CC[C@@H]3[C@H]2CCN3Cc2nccs2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4OS2.C2HF3O2/c1-11-18-12(10-23-11)8-20-14-4-6-19(9-15-17-5-7-22-15)13(14)2-3-16(20)21;3-2(4,5)1(6)7/h5,7,10,13-14H,2-4,6,8-9H2,1H3;(H,6,7)/t13-,14-;/m1./s1
InChIKeySAAKCPIJVQWLLF-DTPOWOMPSA-N
XLogP3.31
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
2-[(2-Methyl-1,3-thiazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155836820
(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155860291
(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 171673176
(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
CID 97379313
(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
CID 97379317
(3aR,7aS)-1,4-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124806410

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(CN2C(=O)CC[C@@H]3[C@H]2CCN3Cc2nccs2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is SAAKCPIJVQWLLF-DTPOWOMPSA-N. The full InChI is InChI=1S/C16H20N4OS2.C2HF3O2/c1-11-18-12(10-23-11)8-20-14-4-6-19(9-15-17-5-7-22-15)13(14)2-3-16(20)21;3-2(4,5)1(6)7/h5,7,10,13-14H,2-4,6,8-9H2,1H3;(H,6,7)/t13-,14-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 462.52 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155824690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).