[(1R,3aR,7aR)-1-(diethylaminomethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C21H29F6N3O6 — CID 155869342

IUPAC[(1R,3aR,7aR)-1-(diethylaminomethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)C[C@@H]1OC[C@H]2CN(C(=O)c3cc[nH]c3)CC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2.2C2HF3O2/c1-3-19(4-2)11-16-15-6-8-20(10-14(15)12-22-16)17(21)13-5-7-18-9-13;2*3-2(4,5)1(6)7/h5,7,9,14-16,18H,3-4,6,8,10-12H2,1-2H3;2*(H,6,7)/t14-,15-,16+;;/m1../s1
InChIKeyQZXRCTILCHGJSA-DJJRUWCQSA-N
MW533.47 g/mol
LogP3.10
Rot. Bonds5

About [(1R,3aR,7aR)-1-(diethylaminomethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)

[(1R,3aR,7aR)-1-(diethylaminomethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-3-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155869342) has the molecular formula C21H29F6N3O6 and a molecular weight of 533.47 g/mol. Its IUPAC name is [(1R,3aR,7aR)-1-(diethylaminomethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-3-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[(1R,3aR,7aR)-1-(diethylaminomethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155869342
Molecular FormulaC21H29F6N3O6
Molecular Weight533.47 g/mol
Exact Mass533.20
IUPAC Name[(1R,3aR,7aR)-1-(diethylaminomethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)C[C@@H]1OC[C@H]2CN(C(=O)c3cc[nH]c3)CC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2.2C2HF3O2/c1-3-19(4-2)11-16-15-6-8-20(10-14(15)12-22-16)17(21)13-5-7-18-9-13;2*3-2(4,5)1(6)7/h5,7,9,14-16,18H,3-4,6,8,10-12H2,1-2H3;2*(H,6,7)/t14-,15-,16+;;/m1../s1
InChIKeyQZXRCTILCHGJSA-DJJRUWCQSA-N
XLogP3.10
TPSA123.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.47
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(1R,3aR,7aR)-1-(diethylaminomethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-3-yl)methanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-[[(1R,3aS,7aS)-5-(1H-pyrazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 171695232
[(1S,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155839751
[(1R,3aS,7aS)-1-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1,3-benzodioxol-5-yl)methanone
CID 97387999
[(1S,3aR,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155830188
[(1S,3aS,7aS)-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 124819457
1-[(1R,3aS,7aS)-5-(3-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 155853585
(3aR,5S,7aR)-N,N-dimethyl-1-(1H-pyrrole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155869640
[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155835280
5-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 96569057
1-(1H-pyrrole-3-carbonyl)piperidine-4-carboxylic acid
CID 82472992
[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone
CID 97459916
[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 129487614

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,7aR)-1-(diethylaminomethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [(1R,3aR,7aR)-1-(diethylaminomethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-3-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 155869342) is [(1R,3aR,7aR)-1-(diethylaminomethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-3-yl)methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [(1R,3aR,7aR)-1-(diethylaminomethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [(1R,3aR,7aR)-1-(diethylaminomethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-3-yl)methanone;bis(2,2,2-trifluoroacetic acid) is CCN(CC)C[C@@H]1OC[C@H]2CN(C(=O)c3cc[nH]c3)CC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [(1R,3aR,7aR)-1-(diethylaminomethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QZXRCTILCHGJSA-DJJRUWCQSA-N. The full InChI is InChI=1S/C17H27N3O2.2C2HF3O2/c1-3-19(4-2)11-16-15-6-8-20(10-14(15)12-22-16)17(21)13-5-7-18-9-13;2*3-2(4,5)1(6)7/h5,7,9,14-16,18H,3-4,6,8,10-12H2,1-2H3;2*(H,6,7)/t14-,15-,16+;;/m1../s1.
What are the key properties of [(1R,3aR,7aR)-1-(diethylaminomethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
[(1R,3aR,7aR)-1-(diethylaminomethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-3-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 533.47 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,7aR)-1-(diethylaminomethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(1H-pyrrol-3-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155869342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).