(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

C24H30F3N5O3 — CID 155834400

IUPAC(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
SMILESCc1ccccc1CN1C[C@H]2N(c3ncccn3)CCC[C@@]2(C(=O)N(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H29N5O.C2HF3O2/c1-17-8-4-5-9-18(17)14-26-15-19-22(16-26,20(28)25(2)3)10-6-13-27(19)21-23-11-7-12-24-21;3-2(4,5)1(6)7/h4-5,7-9,11-12,19H,6,10,13-16H2,1-3H3;(H,6,7)/t19-,22-;/m1./s1
InChIKeyQDNIOQVEFCYKKV-JENXBZAWSA-N
MW493.53 g/mol
LogP2.98
Rot. Bonds4

About (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

(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 (PubChem CID 155834400) has the molecular formula C24H30F3N5O3 and a molecular weight of 493.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155834400
Molecular FormulaC24H30F3N5O3
Molecular Weight493.53 g/mol
Exact Mass493.23
IUPAC Name(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
SMILESCc1ccccc1CN1C[C@H]2N(c3ncccn3)CCC[C@@]2(C(=O)N(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H29N5O.C2HF3O2/c1-17-8-4-5-9-18(17)14-26-15-19-22(16-26,20(28)25(2)3)10-6-13-27(19)21-23-11-7-12-24-21;3-2(4,5)1(6)7/h4-5,7-9,11-12,19H,6,10,13-16H2,1-3H3;(H,6,7)/t19-,22-;/m1./s1
InChIKeyQDNIOQVEFCYKKV-JENXBZAWSA-N
XLogP2.98
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(4aS,7aR)-6-ethyl-N,N-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide
CID 124807369
(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
(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,7aR)-6-benzyl-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide
CID 125231546
(3aR,8aR)-N,N-dimethyl-5-(pyridine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
CID 171695125
(3aR,8aR)-N,N-dimethyl-2-pyridin-2-yl-5-(pyrrolidine-1-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
CID 155835921
2-[(2-methylphenyl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155860800
(3aR,8aR)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155825438
(3aS,8aR)-N,N-dimethyl-5-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 97378851
(3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid
CID 127021434
(3aS,6aS)-N,N,2-trimethyl-1'-(pyridine-2-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 171695757
(3aS,8aS)-5-N,5-N,8a-N,8a-N-tetramethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide
CID 125218705

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccccc1CN1C[C@H]2N(c3ncccn3)CCC[C@@]2(C(=O)N(C)C)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is QDNIOQVEFCYKKV-JENXBZAWSA-N. The full InChI is InChI=1S/C22H29N5O.C2HF3O2/c1-17-8-4-5-9-18(17)14-26-15-19-22(16-26,20(28)25(2)3)10-6-13-27(19)21-23-11-7-12-24-21;3-2(4,5)1(6)7/h4-5,7-9,11-12,19H,6,10,13-16H2,1-3H3;(H,6,7)/t19-,22-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 493.53 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155834400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).