1'-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]

C21H23F2N5O3S — CID 53025782

IUPAC1'-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]
SMILESCOc1ccc2c(c1)NC1(CCN(S(=O)(=O)c3cnn(C(F)F)c3C)CC1)c1cccn1-2
InChIInChI=1S/C21H23F2N5O3S/c1-14-18(13-24-28(14)20(22)23)32(29,30)26-10-7-21(8-11-26)19-4-3-9-27(19)17-6-5-15(31-2)12-16(17)25-21/h3-6,9,12-13,20,25H,7-8,10-11H2,1-2H3
InChIKeyZFZVNWIBUCBVHH-UHFFFAOYSA-N
MW463.51 g/mol
LogP3.49
Rot. Bonds4

About 1'-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]

1'-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine] (PubChem CID 53025782) has the molecular formula C21H23F2N5O3S and a molecular weight of 463.51 g/mol. Its IUPAC name is 1'-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine].

Molecular Properties

Compound Name1'-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]
PubChem CID53025782
Molecular FormulaC21H23F2N5O3S
Molecular Weight463.51 g/mol
Exact Mass463.15
IUPAC Name1'-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]
SMILESCOc1ccc2c(c1)NC1(CCN(S(=O)(=O)c3cnn(C(F)F)c3C)CC1)c1cccn1-2
InChIInChI=1S/C21H23F2N5O3S/c1-14-18(13-24-28(14)20(22)23)32(29,30)26-10-7-21(8-11-26)19-4-3-9-27(19)17-6-5-15(31-2)12-16(17)25-21/h3-6,9,12-13,20,25H,7-8,10-11H2,1-2H3
InChIKeyZFZVNWIBUCBVHH-UHFFFAOYSA-N
XLogP3.49
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1'-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]?
The IUPAC name of 1'-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine] (CID 53025782) is 1'-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine].
What is the SMILES notation for 1'-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]?
The canonical SMILES for 1'-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine] is COc1ccc2c(c1)NC1(CCN(S(=O)(=O)c3cnn(C(F)F)c3C)CC1)c1cccn1-2.
What is the InChIKey of 1'-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]?
The InChIKey is ZFZVNWIBUCBVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O3S/c1-14-18(13-24-28(14)20(22)23)32(29,30)26-10-7-21(8-11-26)19-4-3-9-27(19)17-6-5-15(31-2)12-16(17)25-21/h3-6,9,12-13,20,25H,7-8,10-11H2,1-2H3.
What are the key properties of 1'-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]?
1'-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine] has a molecular weight of 463.51 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine] is sourced from PubChem (CID 53025782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).