[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid

C19H25F3N4O4 — CID 155851395

IUPAC[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCO[C@H]1CCN(C(=O)c2ncccn2)[C@@H]2CN(CC3CC3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O2.C2HF3O2/c1-23-15-5-8-21(17(22)16-18-6-2-7-19-16)14-11-20(10-13(14)15)9-12-3-4-12;3-2(4,5)1(6)7/h2,6-7,12-15H,3-5,8-11H2,1H3;(H,6,7)/t13-,14+,15-;/m0./s1
InChIKeyBFDONOHNVMDGTQ-HWKASLJMSA-N
MW430.43 g/mol
LogP1.68
Rot. Bonds4

About [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid

[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155851395) has the molecular formula C19H25F3N4O4 and a molecular weight of 430.43 g/mol. Its IUPAC name is [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155851395
Molecular FormulaC19H25F3N4O4
Molecular Weight430.43 g/mol
Exact Mass430.18
IUPAC Name[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCO[C@H]1CCN(C(=O)c2ncccn2)[C@@H]2CN(CC3CC3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O2.C2HF3O2/c1-23-15-5-8-21(17(22)16-18-6-2-7-19-16)14-11-20(10-13(14)15)9-12-3-4-12;3-2(4,5)1(6)7/h2,6-7,12-15H,3-5,8-11H2,1H3;(H,6,7)/t13-,14+,15-;/m0./s1
InChIKeyBFDONOHNVMDGTQ-HWKASLJMSA-N
XLogP1.68
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(4R,4aS,7aS)-6-ethyl-1-(5-fluoropyrimidin-2-yl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127021817
(4aR,7aS)-6-(oxan-4-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127023188
1,1,1,3,3,3-Hexafluoropropan-2-yl 1-(pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 137532963
3-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-1-(pyrimidine-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylic acid
CID 175506112
(3S,3aR,7aR)-N-cyclopropyl-3-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155823546
[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155829701
[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155830213
(4aR,7aS)-6-(cyclopropylmethyl)-N,N-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid
CID 155834720
(1S,3aS,7aS)-N-cyclopropyl-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155837056
N-[2-[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid
CID 155840451
[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-cyclobutylmethanone;2,2,2-trifluoroacetic acid
CID 155844179
[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155847017

Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155851395) is [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid is CO[C@H]1CCN(C(=O)c2ncccn2)[C@@H]2CN(CC3CC3)C[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is BFDONOHNVMDGTQ-HWKASLJMSA-N. The full InChI is InChI=1S/C17H24N4O2.C2HF3O2/c1-23-15-5-8-21(17(22)16-18-6-2-7-19-16)14-11-20(10-13(14)15)9-12-3-4-12;3-2(4,5)1(6)7/h2,6-7,12-15H,3-5,8-11H2,1H3;(H,6,7)/t13-,14+,15-;/m0./s1.
What are the key properties of [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 430.43 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).