(3aS,7aS)-N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid

C16H25F3N4O4S2 — CID 155840663

IUPAC(3aS,7aS)-N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C[C@H]3CCN(S(=O)(=O)N(C)C)C[C@@H]3C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O2S2.C2HF3O2/c1-11-15-14(10-21-11)9-17-6-12-4-5-18(8-13(12)7-17)22(19,20)16(2)3;3-2(4,5)1(6)7/h10,12-13H,4-9H2,1-3H3;(H,6,7)/t12-,13+;/m1./s1
InChIKeyPWUCVCYGLXZUFO-KZCZEQIWSA-N
MW458.53 g/mol
LogP1.64
Rot. Bonds4

About (3aS,7aS)-N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid

(3aS,7aS)-N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155840663) has the molecular formula C16H25F3N4O4S2 and a molecular weight of 458.53 g/mol. Its IUPAC name is (3aS,7aS)-N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,7aS)-N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155840663
Molecular FormulaC16H25F3N4O4S2
Molecular Weight458.53 g/mol
Exact Mass458.13
IUPAC Name(3aS,7aS)-N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C[C@H]3CCN(S(=O)(=O)N(C)C)C[C@@H]3C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O2S2.C2HF3O2/c1-11-15-14(10-21-11)9-17-6-12-4-5-18(8-13(12)7-17)22(19,20)16(2)3;3-2(4,5)1(6)7/h10,12-13H,4-9H2,1-3H3;(H,6,7)/t12-,13+;/m1./s1
InChIKeyPWUCVCYGLXZUFO-KZCZEQIWSA-N
XLogP1.64
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,7aS)-N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[[(4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155831327
4-[[(4S,4aS,7aS)-4-methoxy-1-methyl-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 155834681
1-[1-[(2-Methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155834789
4-[[(4R,4aS,7aS)-4-methoxy-1-methyl-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 155848135
1-[1'-Methylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155848934
4-[[(4S,4aS,7aS)-4-methoxy-1-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155850779
4-[[(4R,4aS,7aS)-4-methoxy-1-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155851852
8-Methylsulfonyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155854844
4-[[9-(Cyclopropylmethyl)-6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155856705
2-Methyl-4-[(1-prop-2-enyl-1,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155869078
4-[(6,6-Difluoro-2,9-diazaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155869488
2-Methyl-4-[(1-methylsulfonyl-1,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155869541

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,7aS)-N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid (CID 155840663) is (3aS,7aS)-N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,7aS)-N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,7aS)-N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid is Cc1nc(CN2C[C@H]3CCN(S(=O)(=O)N(C)C)C[C@@H]3C2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,7aS)-N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is PWUCVCYGLXZUFO-KZCZEQIWSA-N. The full InChI is InChI=1S/C14H24N4O2S2.C2HF3O2/c1-11-15-14(10-21-11)9-17-6-12-4-5-18(8-13(12)7-17)22(19,20)16(2)3;3-2(4,5)1(6)7/h10,12-13H,4-9H2,1-3H3;(H,6,7)/t12-,13+;/m1./s1.
What are the key properties of (3aS,7aS)-N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid?
(3aS,7aS)-N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 458.53 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).