[(3S,3aS,6aS)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid

C21H23F3N4O4 — CID 171694204

IUPAC[(3S,3aS,6aS)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)N2C[C@@H]3[C@@H](CNc4ccccn4)CO[C@@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N4O2.C2HF3O2/c1-13-5-6-16(21-8-13)19(24)23-10-15-14(12-25-17(15)11-23)9-22-18-4-2-3-7-20-18;3-2(4,5)1(6)7/h2-8,14-15,17H,9-12H2,1H3,(H,20,22);(H,6,7)/t14-,15+,17+;/m0./s1
InChIKeyRQFUBFJYTRKCTG-FFMLRVAQSA-N
MW452.43 g/mol
LogP2.62
Rot. Bonds4

About [(3S,3aS,6aS)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid

[(3S,3aS,6aS)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 171694204) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is [(3S,3aS,6aS)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3S,3aS,6aS)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID171694204
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC Name[(3S,3aS,6aS)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)N2C[C@@H]3[C@@H](CNc4ccccn4)CO[C@@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N4O2.C2HF3O2/c1-13-5-6-16(21-8-13)19(24)23-10-15-14(12-25-17(15)11-23)9-22-18-4-2-3-7-20-18;3-2(4,5)1(6)7/h2-8,14-15,17H,9-12H2,1H3,(H,20,22);(H,6,7)/t14-,15+,17+;/m0./s1
InChIKeyRQFUBFJYTRKCTG-FFMLRVAQSA-N
XLogP2.62
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3S,3aS,6aS)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(3S,3aR,6aR)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylphenyl)methanone
CID 124820934
N-[[(3R,3aS,6aS)-5-(pyridine-2-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155845110
[(3S,3aR,6aR)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3-methylphenyl)methanone
CID 124822499
N-[[(3S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 171695275
N-[[(3R,3aS,6aS)-5-(benzenesulfonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
CID 155851245
[(3S,3aS,6aS)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone
CID 124820523
1-[(3R,3aR,6aR)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-ethoxyethanone
CID 124826145
[(3R,3aR,6aR)-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155844766
N-[[(3R,3aR,6aR)-5-cyclobutyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine
CID 124812447
N-[[(3R,3aS,6aS)-5-(3-methyl-1-benzofuran-2-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155860235
N-[[(3S,3aR,6aR)-5-[(3-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine
CID 124912680
N-[[(3S,3aS,6aS)-5-[(2,5-dimethylpyrazol-3-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridin-2-amine
CID 124809808

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6aS)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3S,3aS,6aS)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid (CID 171694204) is [(3S,3aS,6aS)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3S,3aS,6aS)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3S,3aS,6aS)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid is Cc1ccc(C(=O)N2C[C@@H]3[C@@H](CNc4ccccn4)CO[C@@H]3C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3S,3aS,6aS)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is RQFUBFJYTRKCTG-FFMLRVAQSA-N. The full InChI is InChI=1S/C19H22N4O2.C2HF3O2/c1-13-5-6-16(21-8-13)19(24)23-10-15-14(12-25-17(15)11-23)9-22-18-4-2-3-7-20-18;3-2(4,5)1(6)7/h2-8,14-15,17H,9-12H2,1H3,(H,20,22);(H,6,7)/t14-,15+,17+;/m0./s1.
What are the key properties of [(3S,3aS,6aS)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid?
[(3S,3aS,6aS)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 452.43 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6aS)-3-[(pyridin-2-ylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171694204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).