(3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C22H31F6N5O5 — CID 127022478

IUPAC(3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(N2C[C@H]3CCN(CCN4CCCC4)C[C@H]3C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N5O.2C2HF3O2/c1-24-18-10-17(19-14-20-18)23-12-15-4-7-22(11-16(15)13-23)9-8-21-5-2-3-6-21;2*3-2(4,5)1(6)7/h10,14-16H,2-9,11-13H2,1H3;2*(H,6,7)/t15-,16+;;/m1../s1
InChIKeyZNDBTKNHPHDGND-AFMFUHLNSA-N
MW559.51 g/mol
LogP2.61
Rot. Bonds5

About (3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)

(3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022478) has the molecular formula C22H31F6N5O5 and a molecular weight of 559.51 g/mol. Its IUPAC name is (3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127022478
Molecular FormulaC22H31F6N5O5
Molecular Weight559.51 g/mol
Exact Mass559.22
IUPAC Name(3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(N2C[C@H]3CCN(CCN4CCCC4)C[C@H]3C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N5O.2C2HF3O2/c1-24-18-10-17(19-14-20-18)23-12-15-4-7-22(11-16(15)13-23)9-8-21-5-2-3-6-21;2*3-2(4,5)1(6)7/h10,14-16H,2-9,11-13H2,1H3;2*(H,6,7)/t15-,16+;;/m1../s1
InChIKeyZNDBTKNHPHDGND-AFMFUHLNSA-N
XLogP2.61
TPSA119.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.51
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 127022478) is (3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) is COc1cc(N2C[C@H]3CCN(CCN4CCCC4)C[C@H]3C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZNDBTKNHPHDGND-AFMFUHLNSA-N. The full InChI is InChI=1S/C18H29N5O.2C2HF3O2/c1-24-18-10-17(19-14-20-18)23-12-15-4-7-22(11-16(15)13-23)9-8-21-5-2-3-6-21;2*3-2(4,5)1(6)7/h10,14-16H,2-9,11-13H2,1H3;2*(H,6,7)/t15-,16+;;/m1../s1.
What are the key properties of (3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
(3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.51 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).