(4aR,7aS)-6-(2-methoxyethyl)-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid

C18H26F3N5O4 — CID 155827825

IUPAC(4aR,7aS)-6-(2-methoxyethyl)-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@@]12CCCN(c3ncccn3)[C@@H]1CN(CCOC)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O2.C2HF3O2/c1-17-14(22)16-5-3-8-21(15-18-6-4-7-19-15)13(16)11-20(12-16)9-10-23-2;3-2(4,5)1(6)7/h4,6-7,13H,3,5,8-12H2,1-2H3,(H,17,22);(H,6,7)/t13-,16-;/m1./s1
InChIKeyAFTNWQLLNRDPAP-OALZAMAHSA-N
MW433.43 g/mol
LogP0.77
Rot. Bonds5

About (4aR,7aS)-6-(2-methoxyethyl)-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid

(4aR,7aS)-6-(2-methoxyethyl)-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155827825) has the molecular formula C18H26F3N5O4 and a molecular weight of 433.43 g/mol. Its IUPAC name is (4aR,7aS)-6-(2-methoxyethyl)-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aR,7aS)-6-(2-methoxyethyl)-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155827825
Molecular FormulaC18H26F3N5O4
Molecular Weight433.43 g/mol
Exact Mass433.19
IUPAC Name(4aR,7aS)-6-(2-methoxyethyl)-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@@]12CCCN(c3ncccn3)[C@@H]1CN(CCOC)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O2.C2HF3O2/c1-17-14(22)16-5-3-8-21(15-18-6-4-7-19-15)13(16)11-20(12-16)9-10-23-2;3-2(4,5)1(6)7/h4,6-7,13H,3,5,8-12H2,1-2H3,(H,17,22);(H,6,7)/t13-,16-;/m1./s1
InChIKeyAFTNWQLLNRDPAP-OALZAMAHSA-N
XLogP0.77
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4aR,7aS)-6-(2-methoxyethyl)-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-(2-methoxyethyl)-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aR,7aS)-6-(2-methoxyethyl)-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid (CID 155827825) is (4aR,7aS)-6-(2-methoxyethyl)-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aR,7aS)-6-(2-methoxyethyl)-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aR,7aS)-6-(2-methoxyethyl)-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)[C@@]12CCCN(c3ncccn3)[C@@H]1CN(CCOC)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aS)-6-(2-methoxyethyl)-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AFTNWQLLNRDPAP-OALZAMAHSA-N. The full InChI is InChI=1S/C16H25N5O2.C2HF3O2/c1-17-14(22)16-5-3-8-21(15-18-6-4-7-19-15)13(16)11-20(12-16)9-10-23-2;3-2(4,5)1(6)7/h4,6-7,13H,3,5,8-12H2,1-2H3,(H,17,22);(H,6,7)/t13-,16-;/m1./s1.
What are the key properties of (4aR,7aS)-6-(2-methoxyethyl)-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid?
(4aR,7aS)-6-(2-methoxyethyl)-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 433.43 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-(2-methoxyethyl)-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).