2-[5-[[(3-chlorophenyl)carbamoylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide

C21H26ClN5O5 — CID 162792934

IUPAC2-[5-[[(3-chlorophenyl)carbamoylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCn1cc(CNC(=O)CC2CC3OC(CNC(=O)Nc4cccc(Cl)c4)C(O)C3O2)cn1
InChIInChI=1S/C21H26ClN5O5/c1-27-11-12(9-25-27)8-23-18(28)7-15-6-16-20(31-15)19(29)17(32-16)10-24-21(30)26-14-4-2-3-13(22)5-14/h2-5,9,11,15-17,19-20,29H,6-8,10H2,1H3,(H,23,28)(H2,24,26,30)
InChIKeyFRDBAGATZQRWFK-UHFFFAOYSA-N
MW463.92 g/mol
LogP1.19
Rot. Bonds7

About 2-[5-[[(3-chlorophenyl)carbamoylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide

2-[5-[[(3-chlorophenyl)carbamoylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide (PubChem CID 162792934) has the molecular formula C21H26ClN5O5 and a molecular weight of 463.92 g/mol. Its IUPAC name is 2-[5-[[(3-chlorophenyl)carbamoylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[5-[[(3-chlorophenyl)carbamoylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
PubChem CID162792934
Molecular FormulaC21H26ClN5O5
Molecular Weight463.92 g/mol
Exact Mass463.16
IUPAC Name2-[5-[[(3-chlorophenyl)carbamoylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCn1cc(CNC(=O)CC2CC3OC(CNC(=O)Nc4cccc(Cl)c4)C(O)C3O2)cn1
InChIInChI=1S/C21H26ClN5O5/c1-27-11-12(9-25-27)8-23-18(28)7-15-6-16-20(31-15)19(29)17(32-16)10-24-21(30)26-14-4-2-3-13(22)5-14/h2-5,9,11,15-17,19-20,29H,6-8,10H2,1H3,(H,23,28)(H2,24,26,30)
InChIKeyFRDBAGATZQRWFK-UHFFFAOYSA-N
XLogP1.19
TPSA126.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(3-chlorophenyl)carbamoylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[5-[[(3-chlorophenyl)carbamoylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide (CID 162792934) is 2-[5-[[(3-chlorophenyl)carbamoylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[5-[[(3-chlorophenyl)carbamoylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[5-[[(3-chlorophenyl)carbamoylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide is Cn1cc(CNC(=O)CC2CC3OC(CNC(=O)Nc4cccc(Cl)c4)C(O)C3O2)cn1.
What is the InChIKey of 2-[5-[[(3-chlorophenyl)carbamoylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The InChIKey is FRDBAGATZQRWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O5/c1-27-11-12(9-25-27)8-23-18(28)7-15-6-16-20(31-15)19(29)17(32-16)10-24-21(30)26-14-4-2-3-13(22)5-14/h2-5,9,11,15-17,19-20,29H,6-8,10H2,1H3,(H,23,28)(H2,24,26,30).
What are the key properties of 2-[5-[[(3-chlorophenyl)carbamoylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
2-[5-[[(3-chlorophenyl)carbamoylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide has a molecular weight of 463.92 g/mol, XLogP of 1.19, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(3-chlorophenyl)carbamoylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 162792934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).