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

C16H22F3N5O3 — CID 127023493

IUPAC(4aR,7aS)-N,6-dimethyl-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(C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N5O.C2HF3O2/c1-15-12(20)14-5-3-8-19(11(14)9-18(2)10-14)13-16-6-4-7-17-13;3-2(4,5)1(6)7/h4,6-7,11H,3,5,8-10H2,1-2H3,(H,15,20);(H,6,7)/t11-,14-;/m1./s1
InChIKeyIYBKGQPUHWWAKV-GBWFEORMSA-N
MW389.38 g/mol
LogP0.76
Rot. Bonds2

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

(4aR,7aS)-N,6-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127023493) has the molecular formula C16H22F3N5O3 and a molecular weight of 389.38 g/mol. Its IUPAC name is (4aR,7aS)-N,6-dimethyl-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)-N,6-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127023493
Molecular FormulaC16H22F3N5O3
Molecular Weight389.38 g/mol
Exact Mass389.17
IUPAC Name(4aR,7aS)-N,6-dimethyl-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(C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N5O.C2HF3O2/c1-15-12(20)14-5-3-8-19(11(14)9-18(2)10-14)13-16-6-4-7-17-13;3-2(4,5)1(6)7/h4,6-7,11H,3,5,8-10H2,1-2H3,(H,15,20);(H,6,7)/t11-,14-;/m1./s1
InChIKeyIYBKGQPUHWWAKV-GBWFEORMSA-N
XLogP0.76
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-N,6-dimethyl-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)-N,6-dimethyl-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)-N,6-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid (CID 127023493) is (4aR,7aS)-N,6-dimethyl-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)-N,6-dimethyl-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)-N,6-dimethyl-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(C)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aS)-N,6-dimethyl-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 IYBKGQPUHWWAKV-GBWFEORMSA-N. The full InChI is InChI=1S/C14H21N5O.C2HF3O2/c1-15-12(20)14-5-3-8-19(11(14)9-18(2)10-14)13-16-6-4-7-17-13;3-2(4,5)1(6)7/h4,6-7,11H,3,5,8-10H2,1-2H3,(H,15,20);(H,6,7)/t11-,14-;/m1./s1.
What are the key properties of (4aR,7aS)-N,6-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid?
(4aR,7aS)-N,6-dimethyl-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 389.38 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-N,6-dimethyl-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 127023493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).