5-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]sulfonylpyridine-2-carbonitrile

C28H31FN6O2S — CID 168812757

IUPAC5-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]sulfonylpyridine-2-carbonitrile
SMILES[H]/N=C/c1cc([C@@H]2CN(S(=O)(=O)c3ccc(C#N)nc3)CCN2CC(C)C)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C28H31FN6O2S/c1-19(2)17-34-10-11-35(38(36,37)25-9-8-24(15-31)32-16-25)18-28(34)26-13-21(14-30)27(12-20(26)3)33-23-6-4-22(29)5-7-23/h4-9,12-14,16,19,28,30,33H,10-11,17-18H2,1-3H3/b30-14+/t28-/m0/s1
InChIKeyNHKMRUFEPHBBEU-JXLOOCLLSA-N
MW534.66 g/mol
LogP4.85
Rot. Bonds8

About 5-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]sulfonylpyridine-2-carbonitrile

5-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]sulfonylpyridine-2-carbonitrile (PubChem CID 168812757) has the molecular formula C28H31FN6O2S and a molecular weight of 534.66 g/mol. Its IUPAC name is 5-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]sulfonylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]sulfonylpyridine-2-carbonitrile
PubChem CID168812757
Molecular FormulaC28H31FN6O2S
Molecular Weight534.66 g/mol
Exact Mass534.22
IUPAC Name5-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]sulfonylpyridine-2-carbonitrile
SMILES[H]/N=C/c1cc([C@@H]2CN(S(=O)(=O)c3ccc(C#N)nc3)CCN2CC(C)C)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C28H31FN6O2S/c1-19(2)17-34-10-11-35(38(36,37)25-9-8-24(15-31)32-16-25)18-28(34)26-13-21(14-30)27(12-20(26)3)33-23-6-4-22(29)5-7-23/h4-9,12-14,16,19,28,30,33H,10-11,17-18H2,1-3H3/b30-14+/t28-/m0/s1
InChIKeyNHKMRUFEPHBBEU-JXLOOCLLSA-N
XLogP4.85
TPSA113.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]sulfonylpyridine-2-carbonitrile?
The IUPAC name of 5-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]sulfonylpyridine-2-carbonitrile (CID 168812757) is 5-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]sulfonylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]sulfonylpyridine-2-carbonitrile?
The canonical SMILES for 5-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]sulfonylpyridine-2-carbonitrile is [H]/N=C/c1cc([C@@H]2CN(S(=O)(=O)c3ccc(C#N)nc3)CCN2CC(C)C)c(C)cc1Nc1ccc(F)cc1.
What is the InChIKey of 5-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]sulfonylpyridine-2-carbonitrile?
The InChIKey is NHKMRUFEPHBBEU-JXLOOCLLSA-N. The full InChI is InChI=1S/C28H31FN6O2S/c1-19(2)17-34-10-11-35(38(36,37)25-9-8-24(15-31)32-16-25)18-28(34)26-13-21(14-30)27(12-20(26)3)33-23-6-4-22(29)5-7-23/h4-9,12-14,16,19,28,30,33H,10-11,17-18H2,1-3H3/b30-14+/t28-/m0/s1.
What are the key properties of 5-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]sulfonylpyridine-2-carbonitrile?
5-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]sulfonylpyridine-2-carbonitrile has a molecular weight of 534.66 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]sulfonylpyridine-2-carbonitrile is sourced from PubChem (CID 168812757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).