(1aR,7bS)-5-[[2-[2-[(1-ethylpyrrolidin-3-yl)amino]-2-oxoethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

C25H28FN3O6S — CID 118955111

IUPAC(1aR,7bS)-5-[[2-[2-[(1-ethylpyrrolidin-3-yl)amino]-2-oxoethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
SMILESCCN1CCC(NC(=O)Cc2cc(F)ccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)OC[C@@H]2C[C@H]32)C1
InChIInChI=1S/C25H28FN3O6S/c1-2-29-8-7-17(12-29)27-22(30)11-14-9-16(26)3-6-21(14)36(33,34)28-20-5-4-18-19-10-15(19)13-35-24(18)23(20)25(31)32/h3-6,9,15,17,19,28H,2,7-8,10-13H2,1H3,(H,27,30)(H,31,32)/t15-,17?,19-/m0/s1
InChIKeyXEQUAXOMVWGQKR-ZRHIXDKOSA-N
MW517.58 g/mol
LogP2.57
Rot. Bonds8

About (1aR,7bS)-5-[[2-[2-[(1-ethylpyrrolidin-3-yl)amino]-2-oxoethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

(1aR,7bS)-5-[[2-[2-[(1-ethylpyrrolidin-3-yl)amino]-2-oxoethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (PubChem CID 118955111) has the molecular formula C25H28FN3O6S and a molecular weight of 517.58 g/mol. Its IUPAC name is (1aR,7bS)-5-[[2-[2-[(1-ethylpyrrolidin-3-yl)amino]-2-oxoethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.

Molecular Properties

Compound Name(1aR,7bS)-5-[[2-[2-[(1-ethylpyrrolidin-3-yl)amino]-2-oxoethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
PubChem CID118955111
Molecular FormulaC25H28FN3O6S
Molecular Weight517.58 g/mol
Exact Mass517.17
IUPAC Name(1aR,7bS)-5-[[2-[2-[(1-ethylpyrrolidin-3-yl)amino]-2-oxoethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
SMILESCCN1CCC(NC(=O)Cc2cc(F)ccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)OC[C@@H]2C[C@H]32)C1
InChIInChI=1S/C25H28FN3O6S/c1-2-29-8-7-17(12-29)27-22(30)11-14-9-16(26)3-6-21(14)36(33,34)28-20-5-4-18-19-10-15(19)13-35-24(18)23(20)25(31)32/h3-6,9,15,17,19,28H,2,7-8,10-13H2,1H3,(H,27,30)(H,31,32)/t15-,17?,19-/m0/s1
InChIKeyXEQUAXOMVWGQKR-ZRHIXDKOSA-N
XLogP2.57
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1aR,7bS)-5-[[2-[2-[(1-ethylpyrrolidin-3-yl)amino]-2-oxoethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aR,7bS)-5-[[2-[2-[(1-ethylpyrrolidin-3-yl)amino]-2-oxoethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
The IUPAC name of (1aR,7bS)-5-[[2-[2-[(1-ethylpyrrolidin-3-yl)amino]-2-oxoethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (CID 118955111) is (1aR,7bS)-5-[[2-[2-[(1-ethylpyrrolidin-3-yl)amino]-2-oxoethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.
What is the SMILES notation for (1aR,7bS)-5-[[2-[2-[(1-ethylpyrrolidin-3-yl)amino]-2-oxoethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
The canonical SMILES for (1aR,7bS)-5-[[2-[2-[(1-ethylpyrrolidin-3-yl)amino]-2-oxoethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is CCN1CCC(NC(=O)Cc2cc(F)ccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)OC[C@@H]2C[C@H]32)C1.
What is the InChIKey of (1aR,7bS)-5-[[2-[2-[(1-ethylpyrrolidin-3-yl)amino]-2-oxoethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
The InChIKey is XEQUAXOMVWGQKR-ZRHIXDKOSA-N. The full InChI is InChI=1S/C25H28FN3O6S/c1-2-29-8-7-17(12-29)27-22(30)11-14-9-16(26)3-6-21(14)36(33,34)28-20-5-4-18-19-10-15(19)13-35-24(18)23(20)25(31)32/h3-6,9,15,17,19,28H,2,7-8,10-13H2,1H3,(H,27,30)(H,31,32)/t15-,17?,19-/m0/s1.
What are the key properties of (1aR,7bS)-5-[[2-[2-[(1-ethylpyrrolidin-3-yl)amino]-2-oxoethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
(1aR,7bS)-5-[[2-[2-[(1-ethylpyrrolidin-3-yl)amino]-2-oxoethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid has a molecular weight of 517.58 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7bS)-5-[[2-[2-[(1-ethylpyrrolidin-3-yl)amino]-2-oxoethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is sourced from PubChem (CID 118955111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).