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

C21H25F3N6O3 — CID 171697157

IUPAC(4aR,7aS)-N-methyl-6-(pyridin-3-ylmethyl)-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(Cc1cccnc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N6O.C2HF3O2/c1-20-17(26)19-6-3-10-25(18-22-8-4-9-23-18)16(19)13-24(14-19)12-15-5-2-7-21-11-15;3-2(4,5)1(6)7/h2,4-5,7-9,11,16H,3,6,10,12-14H2,1H3,(H,20,26);(H,6,7)/t16-,19-;/m1./s1
InChIKeyASWUUKCZWOZCIJ-LJLRIERRSA-N
MW466.46 g/mol
LogP1.72
Rot. Bonds4

About (4aR,7aS)-N-methyl-6-(pyridin-3-ylmethyl)-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-methyl-6-(pyridin-3-ylmethyl)-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171697157) has the molecular formula C21H25F3N6O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is (4aR,7aS)-N-methyl-6-(pyridin-3-ylmethyl)-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-methyl-6-(pyridin-3-ylmethyl)-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID171697157
Molecular FormulaC21H25F3N6O3
Molecular Weight466.46 g/mol
Exact Mass466.19
IUPAC Name(4aR,7aS)-N-methyl-6-(pyridin-3-ylmethyl)-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(Cc1cccnc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N6O.C2HF3O2/c1-20-17(26)19-6-3-10-25(18-22-8-4-9-23-18)16(19)13-24(14-19)12-15-5-2-7-21-11-15;3-2(4,5)1(6)7/h2,4-5,7-9,11,16H,3,6,10,12-14H2,1H3,(H,20,26);(H,6,7)/t16-,19-;/m1./s1
InChIKeyASWUUKCZWOZCIJ-LJLRIERRSA-N
XLogP1.72
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4aR,7aS)-N-methyl-6-(pyridin-3-ylmethyl)-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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Related Compounds

(4aR,7aR)-6-benzyl-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide
CID 125231546
(4aR,7aS)-6-(cyclopropylmethyl)-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 155851412
(4aR,7aS)-N,N-dimethyl-6-[(2-methylphenyl)methyl]-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid
CID 155834400
2-(pyridin-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171697210
7-(pyridin-3-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 118745558
(4aR,7aS)-6-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171693317
ethyl (3aS,8aR)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 171695721
N-(3-fluoro-2-pyridinyl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171696681
(3aR,6aR)-N-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 127022519
2-[(1R,5S)-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 155851010
8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155824993
8-pyrazin-2-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 171693195

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-N-methyl-6-(pyridin-3-ylmethyl)-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-methyl-6-(pyridin-3-ylmethyl)-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid (CID 171697157) is (4aR,7aS)-N-methyl-6-(pyridin-3-ylmethyl)-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-methyl-6-(pyridin-3-ylmethyl)-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-methyl-6-(pyridin-3-ylmethyl)-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(Cc1cccnc1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aS)-N-methyl-6-(pyridin-3-ylmethyl)-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 ASWUUKCZWOZCIJ-LJLRIERRSA-N. The full InChI is InChI=1S/C19H24N6O.C2HF3O2/c1-20-17(26)19-6-3-10-25(18-22-8-4-9-23-18)16(19)13-24(14-19)12-15-5-2-7-21-11-15;3-2(4,5)1(6)7/h2,4-5,7-9,11,16H,3,6,10,12-14H2,1H3,(H,20,26);(H,6,7)/t16-,19-;/m1./s1.
What are the key properties of (4aR,7aS)-N-methyl-6-(pyridin-3-ylmethyl)-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-methyl-6-(pyridin-3-ylmethyl)-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 466.46 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-N-methyl-6-(pyridin-3-ylmethyl)-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 171697157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).