2-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C18H19F6N5O4S — CID 155829715

IUPAC2-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC[C@@H]3[C@@H]2CCN3Cc2nccs2)nc1
InChIInChI=1S/C14H17N5S.2C2HF3O2/c1-4-16-14(17-5-1)19-8-3-11-12(19)2-7-18(11)10-13-15-6-9-20-13;2*3-2(4,5)1(6)7/h1,4-6,9,11-12H,2-3,7-8,10H2;2*(H,6,7)/t11-,12+;;/m1../s1
InChIKeyZHZURDJCQWBDEJ-QBKBNCOFSA-N
MW515.44 g/mol
LogP3.05
Rot. Bonds3

About 2-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829715) has the molecular formula C18H19F6N5O4S and a molecular weight of 515.44 g/mol. Its IUPAC name is 2-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155829715
Molecular FormulaC18H19F6N5O4S
Molecular Weight515.44 g/mol
Exact Mass515.11
IUPAC Name2-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC[C@@H]3[C@@H]2CCN3Cc2nccs2)nc1
InChIInChI=1S/C14H17N5S.2C2HF3O2/c1-4-16-14(17-5-1)19-8-3-11-12(19)2-7-18(11)10-13-15-6-9-20-13;2*3-2(4,5)1(6)7/h1,4-6,9,11-12H,2-3,7-8,10H2;2*(H,6,7)/t11-,12+;;/m1../s1
InChIKeyZHZURDJCQWBDEJ-QBKBNCOFSA-N
XLogP3.05
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(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

(3aR,6aS)-5-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022116
4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 127022853
2-[(7-Pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155825503
2-[(8-Pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155827111
2-[(5-Pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155829270
2-Methyl-4-[(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155831892
2-[[(3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155834132
2-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)
CID 155837082
2-[(6,6-Difluoro-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155838245
2-[(2-Pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155839232
2-[[(3aR,6aS)-5-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155840546
2-[[(3aR,6aS)-5-(5-ethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155848846

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155829715) is 2-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC[C@@H]3[C@@H]2CCN3Cc2nccs2)nc1.
What is the InChIKey of 2-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZHZURDJCQWBDEJ-QBKBNCOFSA-N. The full InChI is InChI=1S/C14H17N5S.2C2HF3O2/c1-4-16-14(17-5-1)19-8-3-11-12(19)2-7-18(11)10-13-15-6-9-20-13;2*3-2(4,5)1(6)7/h1,4-6,9,11-12H,2-3,7-8,10H2;2*(H,6,7)/t11-,12+;;/m1../s1.
What are the key properties of 2-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 515.44 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).