2-[5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)sulfanylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide

C31H35FN6O2S — CID 51352589

IUPAC2-[5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)sulfanylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide
SMILESCC(C)NCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc(C#N)ccc1Sc1ccc(F)cc1
InChIInChI=1S/C31H35FN6O2S/c1-22(2)34-14-15-35-30(39)20-37(21-31(40)36(3)38-18-24-6-4-5-7-25(24)19-38)28-16-23(17-33)8-13-29(28)41-27-11-9-26(32)10-12-27/h4-13,16,22,34H,14-15,18-21H2,1-3H3,(H,35,39)
InChIKeyYHURGZJOCAUTFM-UHFFFAOYSA-N
MW574.73 g/mol
LogP4.16
Rot. Bonds12

About 2-[5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)sulfanylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide

2-[5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)sulfanylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide (PubChem CID 51352589) has the molecular formula C31H35FN6O2S and a molecular weight of 574.73 g/mol. Its IUPAC name is 2-[5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)sulfanylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)sulfanylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide
PubChem CID51352589
Molecular FormulaC31H35FN6O2S
Molecular Weight574.73 g/mol
Exact Mass574.25
IUPAC Name2-[5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)sulfanylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide
SMILESCC(C)NCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc(C#N)ccc1Sc1ccc(F)cc1
InChIInChI=1S/C31H35FN6O2S/c1-22(2)34-14-15-35-30(39)20-37(21-31(40)36(3)38-18-24-6-4-5-7-25(24)19-38)28-16-23(17-33)8-13-29(28)41-27-11-9-26(32)10-12-27/h4-13,16,22,34H,14-15,18-21H2,1-3H3,(H,35,39)
InChIKeyYHURGZJOCAUTFM-UHFFFAOYSA-N
XLogP4.16
TPSA91.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.73
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)sulfanylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide?
The IUPAC name of 2-[5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)sulfanylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide (CID 51352589) is 2-[5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)sulfanylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide.
What is the SMILES notation for 2-[5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)sulfanylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide?
The canonical SMILES for 2-[5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)sulfanylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide is CC(C)NCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc(C#N)ccc1Sc1ccc(F)cc1.
What is the InChIKey of 2-[5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)sulfanylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide?
The InChIKey is YHURGZJOCAUTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O2S/c1-22(2)34-14-15-35-30(39)20-37(21-31(40)36(3)38-18-24-6-4-5-7-25(24)19-38)28-16-23(17-33)8-13-29(28)41-27-11-9-26(32)10-12-27/h4-13,16,22,34H,14-15,18-21H2,1-3H3,(H,35,39).
What are the key properties of 2-[5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)sulfanylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide?
2-[5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)sulfanylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide has a molecular weight of 574.73 g/mol, XLogP of 4.16, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)sulfanylanilino]-N-[2-(propan-2-ylamino)ethyl]acetamide is sourced from PubChem (CID 51352589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).