(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)

C20H30F6N4O6 — CID 127022497

IUPAC(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1C[C@H]2[C@@H](C1)N(Cc1cnn(C)c1)CC[C@H]2OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H28N4O2.2C2HF3O2/c1-18-9-13(8-17-18)10-20-5-4-16(22-3)14-11-19(6-7-21-2)12-15(14)20;2*3-2(4,5)1(6)7/h8-9,14-16H,4-7,10-12H2,1-3H3;2*(H,6,7)/t14-,15+,16+;;/m0../s1
InChIKeyKSIAFERNGFVCQW-MTJVOZGJSA-N
MW536.47 g/mol
LogP1.85
Rot. Bonds6

About (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)

(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022497) has the molecular formula C20H30F6N4O6 and a molecular weight of 536.47 g/mol. Its IUPAC name is (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127022497
Molecular FormulaC20H30F6N4O6
Molecular Weight536.47 g/mol
Exact Mass536.21
IUPAC Name(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1C[C@H]2[C@@H](C1)N(Cc1cnn(C)c1)CC[C@H]2OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H28N4O2.2C2HF3O2/c1-18-9-13(8-17-18)10-20-5-4-16(22-3)14-11-19(6-7-21-2)12-15(14)20;2*3-2(4,5)1(6)7/h8-9,14-16H,4-7,10-12H2,1-3H3;2*(H,6,7)/t14-,15+,16+;;/m0../s1
InChIKeyKSIAFERNGFVCQW-MTJVOZGJSA-N
XLogP1.85
TPSA117.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.47
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 127022497) is (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) is COCCN1C[C@H]2[C@@H](C1)N(Cc1cnn(C)c1)CC[C@H]2OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KSIAFERNGFVCQW-MTJVOZGJSA-N. The full InChI is InChI=1S/C16H28N4O2.2C2HF3O2/c1-18-9-13(8-17-18)10-20-5-4-16(22-3)14-11-19(6-7-21-2)12-15(14)20;2*3-2(4,5)1(6)7/h8-9,14-16H,4-7,10-12H2,1-3H3;2*(H,6,7)/t14-,15+,16+;;/m0../s1.
What are the key properties of (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)?
(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 536.47 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).