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

C22H23F6N3O6S — CID 127023229

IUPACN-[[(3aR,6aR)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]thiophene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NC[C@]12COC[C@H]1CN(Cc1cccnc1)C2)c1ccsc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O2S.2C2HF3O2/c22-17(15-3-5-24-10-15)20-11-18-12-21(8-16(18)9-23-13-18)7-14-2-1-4-19-6-14;2*3-2(4,5)1(6)7/h1-6,10,16H,7-9,11-13H2,(H,20,22);2*(H,6,7)/t16-,18+;;/m1../s1
InChIKeyDJBLMRGTWFQAOV-UFUZANHXSA-N
MW571.50 g/mol
LogP3.29
Rot. Bonds5

About N-[[(3aR,6aR)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]thiophene-3-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]thiophene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023229) has the molecular formula C22H23F6N3O6S and a molecular weight of 571.50 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]thiophene-3-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]thiophene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID127023229
Molecular FormulaC22H23F6N3O6S
Molecular Weight571.50 g/mol
Exact Mass571.12
IUPAC NameN-[[(3aR,6aR)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]thiophene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NC[C@]12COC[C@H]1CN(Cc1cccnc1)C2)c1ccsc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O2S.2C2HF3O2/c22-17(15-3-5-24-10-15)20-11-18-12-21(8-16(18)9-23-13-18)7-14-2-1-4-19-6-14;2*3-2(4,5)1(6)7/h1-6,10,16H,7-9,11-13H2,(H,20,22);2*(H,6,7)/t16-,18+;;/m1../s1
InChIKeyDJBLMRGTWFQAOV-UFUZANHXSA-N
XLogP3.29
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.50
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]thiophene-3-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]thiophene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 127023229) is N-[[(3aR,6aR)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]thiophene-3-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]thiophene-3-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]thiophene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NC[C@]12COC[C@H]1CN(Cc1cccnc1)C2)c1ccsc1.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]thiophene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DJBLMRGTWFQAOV-UFUZANHXSA-N. The full InChI is InChI=1S/C18H21N3O2S.2C2HF3O2/c22-17(15-3-5-24-10-15)20-11-18-12-21(8-16(18)9-23-13-18)7-14-2-1-4-19-6-14;2*3-2(4,5)1(6)7/h1-6,10,16H,7-9,11-13H2,(H,20,22);2*(H,6,7)/t16-,18+;;/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]thiophene-3-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]thiophene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.50 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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]thiophene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).