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

C26H29F12N5O8 — CID 127022184

IUPAC(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCN1C(Cn2cccn2)C[C@@H]2CN(Cc3ccccn3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5.4C2HF3O2/c1-21-17(14-23-9-4-8-20-23)11-15-12-22(10-6-18(15)21)13-16-5-2-3-7-19-16;4*3-2(4,5)1(6)7/h2-5,7-9,15,17-18H,6,10-14H2,1H3;4*(H,6,7)/t15-,17?,18+;;;;/m1..../s1
InChIKeyDQUBSRICUUXBOR-NDTICXNRSA-N
MW767.52 g/mol
LogP4.41
Rot. Bonds4

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

(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 127022184) has the molecular formula C26H29F12N5O8 and a molecular weight of 767.52 g/mol. Its IUPAC name is (3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID127022184
Molecular FormulaC26H29F12N5O8
Molecular Weight767.52 g/mol
Exact Mass767.18
IUPAC Name(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCN1C(Cn2cccn2)C[C@@H]2CN(Cc3ccccn3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5.4C2HF3O2/c1-21-17(14-23-9-4-8-20-23)11-15-12-22(10-6-18(15)21)13-16-5-2-3-7-19-16;4*3-2(4,5)1(6)7/h2-5,7-9,15,17-18H,6,10-14H2,1H3;4*(H,6,7)/t15-,17?,18+;;;;/m1..../s1
InChIKeyDQUBSRICUUXBOR-NDTICXNRSA-N
XLogP4.41
TPSA186.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.52
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tetrakis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2-[4-[3-(4-Fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine;2,2,2-trifluoroacetic acid
CID 86276247
1-[1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)pyridin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533189
(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 127021126
(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 127021128
1-[2-(6-Pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118742716
7-(cyclopropylmethoxymethyl)-1-ethyl-6-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118745707
[1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 118745776
6,6-Difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-3-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745922
2-(cyclopropylmethyl)-4-(ethoxymethyl)-6-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746224
8-[(2-Fluorophenyl)methyl]-1-[(1-methylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746457
8-[(3-Fluorophenyl)methyl]-1-[(1-methylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746458
9-[(1-Methylpyrazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746604

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tetrakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tetrakis(2,2,2-trifluoroacetic acid) (CID 127022184) is (3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tetrakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tetrakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tetrakis(2,2,2-trifluoroacetic acid) is CN1C(Cn2cccn2)C[C@@H]2CN(Cc3ccccn3)CC[C@@H]21.O=C(O)C(F)(F)F.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-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is DQUBSRICUUXBOR-NDTICXNRSA-N. The full InChI is InChI=1S/C18H25N5.4C2HF3O2/c1-21-17(14-23-9-4-8-20-23)11-15-12-22(10-6-18(15)21)13-16-5-2-3-7-19-16;4*3-2(4,5)1(6)7/h2-5,7-9,15,17-18H,6,10-14H2,1H3;4*(H,6,7)/t15-,17?,18+;;;;/m1..../s1.
What are the key properties of (3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tetrakis(2,2,2-trifluoroacetic acid)?
(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 767.52 g/mol, XLogP of 4.41, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).