N-ethyl-4-[2-(2-fluoro-4-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C27H30FN3O5S — CID 170691554

IUPACN-ethyl-4-[2-(2-fluoro-4-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)C1=CC2C(c3cc(S(C)(=O)=O)ccc3Oc3ccc(C(C)C)cc3F)=CN(C)C(=O)C2N1
InChIInChI=1S/C27H30FN3O5S/c1-6-29-26(32)22-13-19-20(14-31(4)27(33)25(19)30-22)18-12-17(37(5,34)35)8-10-23(18)36-24-9-7-16(15(2)3)11-21(24)28/h7-15,19,25,30H,6H2,1-5H3,(H,29,32)
InChIKeyJRCKIYGTRIIUMA-UHFFFAOYSA-N
MW527.62 g/mol
LogP3.57
Rot. Bonds7

About N-ethyl-4-[2-(2-fluoro-4-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

N-ethyl-4-[2-(2-fluoro-4-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 170691554) has the molecular formula C27H30FN3O5S and a molecular weight of 527.62 g/mol. Its IUPAC name is N-ethyl-4-[2-(2-fluoro-4-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[2-(2-fluoro-4-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID170691554
Molecular FormulaC27H30FN3O5S
Molecular Weight527.62 g/mol
Exact Mass527.19
IUPAC NameN-ethyl-4-[2-(2-fluoro-4-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)C1=CC2C(c3cc(S(C)(=O)=O)ccc3Oc3ccc(C(C)C)cc3F)=CN(C)C(=O)C2N1
InChIInChI=1S/C27H30FN3O5S/c1-6-29-26(32)22-13-19-20(14-31(4)27(33)25(19)30-22)18-12-17(37(5,34)35)8-10-23(18)36-24-9-7-16(15(2)3)11-21(24)28/h7-15,19,25,30H,6H2,1-5H3,(H,29,32)
InChIKeyJRCKIYGTRIIUMA-UHFFFAOYSA-N
XLogP3.57
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[2-(2-fluoro-4-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of N-ethyl-4-[2-(2-fluoro-4-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 170691554) is N-ethyl-4-[2-(2-fluoro-4-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for N-ethyl-4-[2-(2-fluoro-4-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for N-ethyl-4-[2-(2-fluoro-4-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CCNC(=O)C1=CC2C(c3cc(S(C)(=O)=O)ccc3Oc3ccc(C(C)C)cc3F)=CN(C)C(=O)C2N1.
What is the InChIKey of N-ethyl-4-[2-(2-fluoro-4-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is JRCKIYGTRIIUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O5S/c1-6-29-26(32)22-13-19-20(14-31(4)27(33)25(19)30-22)18-12-17(37(5,34)35)8-10-23(18)36-24-9-7-16(15(2)3)11-21(24)28/h7-15,19,25,30H,6H2,1-5H3,(H,29,32).
What are the key properties of N-ethyl-4-[2-(2-fluoro-4-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
N-ethyl-4-[2-(2-fluoro-4-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 527.62 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[2-(2-fluoro-4-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-6-methyl-7-oxo-3a,7a-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 170691554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).