2-[1-[2-[4-methoxy-7-(2-methylsulfonylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile

C27H23N7O5S — CID 10482863

IUPAC2-[1-[2-[4-methoxy-7-(2-methylsulfonylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile
SMILESCOc1cnc(-c2cnc(S(C)(=O)=O)nc2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccn4)CC3)c12
InChIInChI=1S/C27H23N7O5S/c1-39-21-15-31-23(17-12-32-27(33-13-17)40(2,37)38)24-22(21)19(14-30-24)25(35)26(36)34-9-6-16(7-10-34)18(11-28)20-5-3-4-8-29-20/h3-5,8,12-15,30H,6-7,9-10H2,1-2H3
InChIKeyQOTPWPUHJYFIHP-UHFFFAOYSA-N
MW557.59 g/mol
LogP2.61
Rot. Bonds6

About 2-[1-[2-[4-methoxy-7-(2-methylsulfonylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile

2-[1-[2-[4-methoxy-7-(2-methylsulfonylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile (PubChem CID 10482863) has the molecular formula C27H23N7O5S and a molecular weight of 557.59 g/mol. Its IUPAC name is 2-[1-[2-[4-methoxy-7-(2-methylsulfonylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile.

Molecular Properties

Compound Name2-[1-[2-[4-methoxy-7-(2-methylsulfonylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile
PubChem CID10482863
Molecular FormulaC27H23N7O5S
Molecular Weight557.59 g/mol
Exact Mass557.15
IUPAC Name2-[1-[2-[4-methoxy-7-(2-methylsulfonylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile
SMILESCOc1cnc(-c2cnc(S(C)(=O)=O)nc2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccn4)CC3)c12
InChIInChI=1S/C27H23N7O5S/c1-39-21-15-31-23(17-12-32-27(33-13-17)40(2,37)38)24-22(21)19(14-30-24)25(35)26(36)34-9-6-16(7-10-34)18(11-28)20-5-3-4-8-29-20/h3-5,8,12-15,30H,6-7,9-10H2,1-2H3
InChIKeyQOTPWPUHJYFIHP-UHFFFAOYSA-N
XLogP2.61
TPSA171.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.59
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-methoxy-7-(2-methylsulfonylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile?
The IUPAC name of 2-[1-[2-[4-methoxy-7-(2-methylsulfonylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile (CID 10482863) is 2-[1-[2-[4-methoxy-7-(2-methylsulfonylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile.
What is the SMILES notation for 2-[1-[2-[4-methoxy-7-(2-methylsulfonylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile?
The canonical SMILES for 2-[1-[2-[4-methoxy-7-(2-methylsulfonylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile is COc1cnc(-c2cnc(S(C)(=O)=O)nc2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccn4)CC3)c12.
What is the InChIKey of 2-[1-[2-[4-methoxy-7-(2-methylsulfonylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile?
The InChIKey is QOTPWPUHJYFIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O5S/c1-39-21-15-31-23(17-12-32-27(33-13-17)40(2,37)38)24-22(21)19(14-30-24)25(35)26(36)34-9-6-16(7-10-34)18(11-28)20-5-3-4-8-29-20/h3-5,8,12-15,30H,6-7,9-10H2,1-2H3.
What are the key properties of 2-[1-[2-[4-methoxy-7-(2-methylsulfonylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile?
2-[1-[2-[4-methoxy-7-(2-methylsulfonylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile has a molecular weight of 557.59 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-methoxy-7-(2-methylsulfonylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile is sourced from PubChem (CID 10482863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).