N-[[(3aR,6aR)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,2-oxazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)

C21H22F6N4O7 — CID 127023768

IUPACN-[[(3aR,6aR)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,2-oxazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NC[C@]12COC[C@H]1CN(Cc1cccnc1)C2)c1ccno1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4O3.2C2HF3O2/c22-16(15-3-5-20-24-15)19-10-17-11-21(8-14(17)9-23-12-17)7-13-2-1-4-18-6-13;2*3-2(4,5)1(6)7/h1-6,14H,7-12H2,(H,19,22);2*(H,6,7)/t14-,17+;;/m1../s1
InChIKeyRGVALVQYUZIXRB-YSEASCLGSA-N
MW556.42 g/mol
LogP2.21
Rot. Bonds5

About N-[[(3aR,6aR)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,2-oxazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[[(3aR,6aR)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,2-oxazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023768) has the molecular formula C21H22F6N4O7 and a molecular weight of 556.42 g/mol. Its IUPAC name is N-[[(3aR,6aR)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,2-oxazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[(3aR,6aR)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,2-oxazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID127023768
Molecular FormulaC21H22F6N4O7
Molecular Weight556.42 g/mol
Exact Mass556.14
IUPAC NameN-[[(3aR,6aR)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,2-oxazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NC[C@]12COC[C@H]1CN(Cc1cccnc1)C2)c1ccno1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4O3.2C2HF3O2/c22-16(15-3-5-20-24-15)19-10-17-11-21(8-14(17)9-23-12-17)7-13-2-1-4-18-6-13;2*3-2(4,5)1(6)7/h1-6,14H,7-12H2,(H,19,22);2*(H,6,7)/t14-,17+;;/m1../s1
InChIKeyRGVALVQYUZIXRB-YSEASCLGSA-N
XLogP2.21
TPSA155.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.42
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[(3aR,6aR)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,2-oxazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,6aR)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,2-oxazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[(3aR,6aR)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,2-oxazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 127023768) is N-[[(3aR,6aR)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,2-oxazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[(3aR,6aR)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,2-oxazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[(3aR,6aR)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,2-oxazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NC[C@]12COC[C@H]1CN(Cc1cccnc1)C2)c1ccno1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3aR,6aR)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,2-oxazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RGVALVQYUZIXRB-YSEASCLGSA-N. The full InChI is InChI=1S/C17H20N4O3.2C2HF3O2/c22-16(15-3-5-20-24-15)19-10-17-11-21(8-14(17)9-23-12-17)7-13-2-1-4-18-6-13;2*3-2(4,5)1(6)7/h1-6,14H,7-12H2,(H,19,22);2*(H,6,7)/t14-,17+;;/m1../s1.
What are the key properties of N-[[(3aR,6aR)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,2-oxazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[[(3aR,6aR)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,2-oxazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.42 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,6aR)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,2-oxazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).