(3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)

C24H29F9N4O6S — CID 127022510

IUPAC(3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CC[C@H]3[C@H](CC(Cn4cccn4)N3C)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4S.3C2HF3O2/c1-14-4-5-17(23-14)13-21-9-6-18-15(11-21)10-16(20(18)2)12-22-8-3-7-19-22;3*3-2(4,5)1(6)7/h3-5,7-8,15-16,18H,6,9-13H2,1-2H3;3*(H,6,7)/t15-,16?,18+;;;/m1.../s1
InChIKeyDXFISAZSTUPIFI-LJKZOFFJSA-N
MW672.57 g/mol
LogP4.75
Rot. Bonds4

About (3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)

(3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127022510) has the molecular formula C24H29F9N4O6S and a molecular weight of 672.57 g/mol. Its IUPAC name is (3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)
PubChem CID127022510
Molecular FormulaC24H29F9N4O6S
Molecular Weight672.57 g/mol
Exact Mass672.17
IUPAC Name(3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CC[C@H]3[C@H](CC(Cn4cccn4)N3C)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4S.3C2HF3O2/c1-14-4-5-17(23-14)13-21-9-6-18-15(11-21)10-16(20(18)2)12-22-8-3-7-19-22;3*3-2(4,5)1(6)7/h3-5,7-8,15-16,18H,6,9-13H2,1-2H3;3*(H,6,7)/t15-,16?,18+;;;/m1.../s1
InChIKeyDXFISAZSTUPIFI-LJKZOFFJSA-N
XLogP4.75
TPSA136.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.57
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 127022511
(2S,3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 97460180
1-[(2S,3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone
CID 98777374
(3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 127021132
6-Acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 118743302
6-(methoxymethyl)-3-(1-methylpyrazol-4-yl)-5-[(5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid
CID 118744075
6-Methyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
CID 118746192
(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 129446577
1-[(2-Methylpyrazol-3-yl)methyl]-2-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid
CID 154885274
1-[(1-Ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid
CID 154924646
(3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155823980
(3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155824653

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid) (CID 127022510) is (3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CC[C@H]3[C@H](CC(Cn4cccn4)N3C)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is DXFISAZSTUPIFI-LJKZOFFJSA-N. The full InChI is InChI=1S/C18H26N4S.3C2HF3O2/c1-14-4-5-17(23-14)13-21-9-6-18-15(11-21)10-16(20(18)2)12-22-8-3-7-19-22;3*3-2(4,5)1(6)7/h3-5,7-8,15-16,18H,6,9-13H2,1-2H3;3*(H,6,7)/t15-,16?,18+;;;/m1.../s1.
What are the key properties of (3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)?
(3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 672.57 g/mol, XLogP of 4.75, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).