methyl (1aR,7bS)-5-[[2-[[(1-ethylpyrrolidine-3-carbonyl)amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate

C26H30FN3O6S — CID 71006800

IUPACmethyl (1aR,7bS)-5-[[2-[[(1-ethylpyrrolidine-3-carbonyl)amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
SMILESCCN1CCC(C(=O)NCc2cc(F)ccc2S(=O)(=O)Nc2ccc3c(c2C(=O)OC)OC[C@@H]2C[C@H]32)C1
InChIInChI=1S/C26H30FN3O6S/c1-3-30-9-8-15(13-30)25(31)28-12-16-10-18(27)4-7-22(16)37(33,34)29-21-6-5-19-20-11-17(20)14-36-24(19)23(21)26(32)35-2/h4-7,10,15,17,20,29H,3,8-9,11-14H2,1-2H3,(H,28,31)/t15?,17-,20-/m0/s1
InChIKeyNQKJBRFFBLPOFC-LXKGCQHHSA-N
MW531.61 g/mol
LogP2.87
Rot. Bonds8

About methyl (1aR,7bS)-5-[[2-[[(1-ethylpyrrolidine-3-carbonyl)amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate

methyl (1aR,7bS)-5-[[2-[[(1-ethylpyrrolidine-3-carbonyl)amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate (PubChem CID 71006800) has the molecular formula C26H30FN3O6S and a molecular weight of 531.61 g/mol. Its IUPAC name is methyl (1aR,7bS)-5-[[2-[[(1-ethylpyrrolidine-3-carbonyl)amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1aR,7bS)-5-[[2-[[(1-ethylpyrrolidine-3-carbonyl)amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
PubChem CID71006800
Molecular FormulaC26H30FN3O6S
Molecular Weight531.61 g/mol
Exact Mass531.18
IUPAC Namemethyl (1aR,7bS)-5-[[2-[[(1-ethylpyrrolidine-3-carbonyl)amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
SMILESCCN1CCC(C(=O)NCc2cc(F)ccc2S(=O)(=O)Nc2ccc3c(c2C(=O)OC)OC[C@@H]2C[C@H]32)C1
InChIInChI=1S/C26H30FN3O6S/c1-3-30-9-8-15(13-30)25(31)28-12-16-10-18(27)4-7-22(16)37(33,34)29-21-6-5-19-20-11-17(20)14-36-24(19)23(21)26(32)35-2/h4-7,10,15,17,20,29H,3,8-9,11-14H2,1-2H3,(H,28,31)/t15?,17-,20-/m0/s1
InChIKeyNQKJBRFFBLPOFC-LXKGCQHHSA-N
XLogP2.87
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (1aR,7bS)-5-[[2-[[(1-ethylpyrrolidine-3-carbonyl)amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1aR,7bS)-5-[[2-[[(1-ethylpyrrolidine-3-carbonyl)amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
The IUPAC name of methyl (1aR,7bS)-5-[[2-[[(1-ethylpyrrolidine-3-carbonyl)amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate (CID 71006800) is methyl (1aR,7bS)-5-[[2-[[(1-ethylpyrrolidine-3-carbonyl)amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate.
What is the SMILES notation for methyl (1aR,7bS)-5-[[2-[[(1-ethylpyrrolidine-3-carbonyl)amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
The canonical SMILES for methyl (1aR,7bS)-5-[[2-[[(1-ethylpyrrolidine-3-carbonyl)amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate is CCN1CCC(C(=O)NCc2cc(F)ccc2S(=O)(=O)Nc2ccc3c(c2C(=O)OC)OC[C@@H]2C[C@H]32)C1.
What is the InChIKey of methyl (1aR,7bS)-5-[[2-[[(1-ethylpyrrolidine-3-carbonyl)amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
The InChIKey is NQKJBRFFBLPOFC-LXKGCQHHSA-N. The full InChI is InChI=1S/C26H30FN3O6S/c1-3-30-9-8-15(13-30)25(31)28-12-16-10-18(27)4-7-22(16)37(33,34)29-21-6-5-19-20-11-17(20)14-36-24(19)23(21)26(32)35-2/h4-7,10,15,17,20,29H,3,8-9,11-14H2,1-2H3,(H,28,31)/t15?,17-,20-/m0/s1.
What are the key properties of methyl (1aR,7bS)-5-[[2-[[(1-ethylpyrrolidine-3-carbonyl)amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
methyl (1aR,7bS)-5-[[2-[[(1-ethylpyrrolidine-3-carbonyl)amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate has a molecular weight of 531.61 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1aR,7bS)-5-[[2-[[(1-ethylpyrrolidine-3-carbonyl)amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate is sourced from PubChem (CID 71006800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).