N-[[(1R,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C22H26F6N4O7 — CID 155853510

IUPACN-[[(1R,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CC[C@@H]2[C@@H](CO[C@H]2CNC(=O)c2ccco2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O3.2C2HF3O2/c1-21-7-5-19-17(21)11-22-6-4-14-13(10-22)12-25-16(14)9-20-18(23)15-3-2-8-24-15;2*3-2(4,5)1(6)7/h2-3,5,7-8,13-14,16H,4,6,9-12H2,1H3,(H,20,23);2*(H,6,7)/t13-,14-,16+;;/m1../s1
InChIKeyTYSADFHBZYSGEU-WQSJENOOSA-N
MW572.46 g/mol
LogP2.55
Rot. Bonds5

About N-[[(1R,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[[(1R,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155853510) has the molecular formula C22H26F6N4O7 and a molecular weight of 572.46 g/mol. Its IUPAC name is N-[[(1R,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[(1R,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155853510
Molecular FormulaC22H26F6N4O7
Molecular Weight572.46 g/mol
Exact Mass572.17
IUPAC NameN-[[(1R,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CC[C@@H]2[C@@H](CO[C@H]2CNC(=O)c2ccco2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O3.2C2HF3O2/c1-21-7-5-19-17(21)11-22-6-4-14-13(10-22)12-25-16(14)9-20-18(23)15-3-2-8-24-15;2*3-2(4,5)1(6)7/h2-3,5,7-8,13-14,16H,4,6,9-12H2,1H3,(H,20,23);2*(H,6,7)/t13-,14-,16+;;/m1../s1
InChIKeyTYSADFHBZYSGEU-WQSJENOOSA-N
XLogP2.55
TPSA147.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.46
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[(1R,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[(1R,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155853510) is N-[[(1R,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[(1R,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[(1R,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1CC[C@@H]2[C@@H](CO[C@H]2CNC(=O)c2ccco2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(1R,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is TYSADFHBZYSGEU-WQSJENOOSA-N. The full InChI is InChI=1S/C18H24N4O3.2C2HF3O2/c1-21-7-5-19-17(21)11-22-6-4-14-13(10-22)12-25-16(14)9-20-18(23)15-3-2-8-24-15;2*3-2(4,5)1(6)7/h2-3,5,7-8,13-14,16H,4,6,9-12H2,1H3,(H,20,23);2*(H,6,7)/t13-,14-,16+;;/m1../s1.
What are the key properties of N-[[(1R,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[[(1R,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.46 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155853510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).