(3aS,6aR)-1-(cyclopropylmethyl)-4-[(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

C17H22F3N3O3S — CID 155848786

IUPAC(3aS,6aR)-1-(cyclopropylmethyl)-4-[(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
SMILESCc1nc(CN2C(=O)C[C@@H]3[C@@H]2CCN3CC2CC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3OS.C2HF3O2/c1-10-16-12(9-20-10)8-18-13-4-5-17(7-11-2-3-11)14(13)6-15(18)19;3-2(4,5)1(6)7/h9,11,13-14H,2-8H2,1H3;(H,6,7)/t13-,14+;/m0./s1
InChIKeyCAGQIVJNKYBVMT-LMRHVHIWSA-N
MW405.44 g/mol
LogP2.67
Rot. Bonds4

About (3aS,6aR)-1-(cyclopropylmethyl)-4-[(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

(3aS,6aR)-1-(cyclopropylmethyl)-4-[(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 (PubChem CID 155848786) has the molecular formula C17H22F3N3O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is (3aS,6aR)-1-(cyclopropylmethyl)-4-[(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.

Molecular Properties

Compound Name(3aS,6aR)-1-(cyclopropylmethyl)-4-[(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
PubChem CID155848786
Molecular FormulaC17H22F3N3O3S
Molecular Weight405.44 g/mol
Exact Mass405.13
IUPAC Name(3aS,6aR)-1-(cyclopropylmethyl)-4-[(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
SMILESCc1nc(CN2C(=O)C[C@@H]3[C@@H]2CCN3CC2CC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3OS.C2HF3O2/c1-10-16-12(9-20-10)8-18-13-4-5-17(7-11-2-3-11)14(13)6-15(18)19;3-2(4,5)1(6)7/h9,11,13-14H,2-8H2,1H3;(H,6,7)/t13-,14+;/m0./s1
InChIKeyCAGQIVJNKYBVMT-LMRHVHIWSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-1-(cyclopropylmethyl)-4-[(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 with MolForge

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Related Compounds

(3aS,6aR)-1-cyclopropylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386368
(3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3,3,3-trifluoropropanoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97401823
(3aR,6aS)-2-(cyclopropanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97507637
(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxan-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127021435
(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolan-3-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127021579
(3aR,6aS)-2-(cyclopropanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022988
(2S,3aS,6aS)-N-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023012
(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127023112
(3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-N-propan-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127023520
(3aR,6aR)-2-(2-methoxyacetyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127023710
(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
1-[(3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid
CID 127023891

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1-(cyclopropylmethyl)-4-[(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?
The IUPAC name of (3aS,6aR)-1-(cyclopropylmethyl)-4-[(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 155848786) is (3aS,6aR)-1-(cyclopropylmethyl)-4-[(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.
What is the SMILES notation for (3aS,6aR)-1-(cyclopropylmethyl)-4-[(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?
The canonical SMILES for (3aS,6aR)-1-(cyclopropylmethyl)-4-[(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 is Cc1nc(CN2C(=O)C[C@@H]3[C@@H]2CCN3CC2CC2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-1-(cyclopropylmethyl)-4-[(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?
The InChIKey is CAGQIVJNKYBVMT-LMRHVHIWSA-N. The full InChI is InChI=1S/C15H21N3OS.C2HF3O2/c1-10-16-12(9-20-10)8-18-13-4-5-17(7-11-2-3-11)14(13)6-15(18)19;3-2(4,5)1(6)7/h9,11,13-14H,2-8H2,1H3;(H,6,7)/t13-,14+;/m0./s1.
What are the key properties of (3aS,6aR)-1-(cyclopropylmethyl)-4-[(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?
(3aS,6aR)-1-(cyclopropylmethyl)-4-[(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 has a molecular weight of 405.44 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1-(cyclopropylmethyl)-4-[(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 is sourced from PubChem (CID 155848786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).